tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine)

C145H160F8N20O17 — CID 158987949

About tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine)

tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine) (PubChem CID 158987949) has the molecular formula C145H160F8N20O17 and a molecular weight of 2606.98 g/mol. Its IUPAC name is tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine).

Molecular Properties

• Compound Name: tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine)
• PubChem CID: 158987949
• Molecular Formula: C145H160F8N20O17
• Molecular Weight: 2606.98 g/mol
• Exact Mass: 2605.21
• IUPAC Name: tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine)
• SMILES: CC(C)(C)OC(=O)NC1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)NC1CCC(=O)CC1.CO/C=C/C=C(C(=O)OC)C(=O)OC.NC1CCC(c2c[nH]c3ncccc23)CC1.NC1CCC(c2c[nH]c3ncccc23)CC1.NCc1ccc(F)c(F)c1.O=C(CC1CCC(c2c[nH]c3ncccc23)CC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CC1CCC(c2c[nH]c3ncccc23)CC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.c1cnc2[nH]ccc2c1
• InChI: InChI=1S/2C27H25F2N3O2.C18H23N3O2.C13H9F2NO3.2C13H17N3.C11H19NO3.C9H12O5.C7H7F2N.C7H6N2/c2*28-23-10-7-18(13-24(23)29)16-32-12-2-4-21(27(32)34)25(33)14-17-5-8-19(9-6-17)22-15-31-26-20(22)3-1-11-30-26;1-18(2,3)23-17(22)21-13-8-6-12(7-9-13)15-11-20-16-14(15)5-4-10-19-16;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;2*14-10-5-3-9(4-6-10)12-8-16-13-11(12)2-1-7-15-13;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-12-6-4-5-7(8(10)13-2)9(11)14-3;8-6-2-1-5(4-10)3-7(6)9;1-2-6-3-5-9-7(6)8-4-1/h2*1-4,7,10-13,15,17,19H,5-6,8-9,14,16H2,(H,30,31);4-6,10-11,13H,7-9H2,1-3H3,(H,19,20)(H,21,22);1-6H,7H2,(H,18,19);2*1-2,7-10H,3-6,14H2,(H,15,16);8H,4-7H2,1-3H3,(H,12,14);4-6H,1-3H3;1-3H,4,10H2;1-5H,(H,8,9)/b;;;;;;;6-4+
• InChIKey: JPUNXLATAFCVPN-QKSKERTDSA-N
• XLogP: 27.62
• TPSA: 543.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2606.98
LogP ≤ 5	27.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine)?

The IUPAC name of tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine) (CID 158987949) is tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine).

What is the SMILES notation for tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine)?

The canonical SMILES for tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine) is CC(C)(C)OC(=O)NC1CC=C(c2c[nH]c3ncccc23)CC1.CC(C)(C)OC(=O)NC1CCC(=O)CC1.CO/C=C/C=C(C(=O)OC)C(=O)OC.NC1CCC(c2c[nH]c3ncccc23)CC1.NC1CCC(c2c[nH]c3ncccc23)CC1.NCc1ccc(F)c(F)c1.O=C(CC1CCC(c2c[nH]c3ncccc23)CC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CC1CCC(c2c[nH]c3ncccc23)CC1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.c1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine)?

The InChIKey is JPUNXLATAFCVPN-QKSKERTDSA-N. The full InChI is InChI=1S/2C27H25F2N3O2.C18H23N3O2.C13H9F2NO3.2C13H17N3.C11H19NO3.C9H12O5.C7H7F2N.C7H6N2/c2*28-23-10-7-18(13-24(23)29)16-32-12-2-4-21(27(32)34)25(33)14-17-5-8-19(9-6-17)22-15-31-26-20(22)3-1-11-30-26;1-18(2,3)23-17(22)21-13-8-6-12(7-9-13)15-11-20-16-14(15)5-4-10-19-16;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;2*14-10-5-3-9(4-6-10)12-8-16-13-11(12)2-1-7-15-13;1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8;1-12-6-4-5-7(8(10)13-2)9(11)14-3;8-6-2-1-5(4-10)3-7(6)9;1-2-6-3-5-9-7(6)8-4-1/h2*1-4,7,10-13,15,17,19H,5-6,8-9,14,16H2,(H,30,31);4-6,10-11,13H,7-9H2,1-3H3,(H,19,20)(H,21,22);1-6H,7H2,(H,18,19);2*1-2,7-10H,3-6,14H2,(H,15,16);8H,4-7H2,1-3H3,(H,12,14);4-6H,1-3H3;1-3H,4,10H2;1-5H,(H,8,9)/b;;;;;;;6-4+;;.

What are the key properties of tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine)?

tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine) has a molecular weight of 2606.98 g/mol, XLogP of 27.62, 25 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-oxocyclohexyl)carbamate;tert-butyl N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohex-3-en-1-yl]carbamate;(3,4-difluorophenyl)methanamine;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;bis(1-[(3,4-difluorophenyl)methyl]-3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]acetyl]pyridin-2-one);dimethyl 2-[(E)-3-methoxyprop-2-enylidene]propanedioate;1H-pyrrolo[2,3-b]pyridine;bis(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexan-1-amine) is sourced from PubChem (CID 158987949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).