N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide

C48H61FN10O4 — CID 176562632

IUPACN-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide
SMILESC[C@@H]1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1c1ccc(C(=O)N2CCC(F)(CN3CCC(n4cc(C5CC5)c5cc(NC(=O)CCNC=O)cnc54)CC3)CC2)cc1
InChIInChI=1S/C48H61FN10O4/c1-31-13-21-58(42(45(51)52)25-41(50)37-4-2-3-5-43(37)61)27-39(31)32-8-10-34(11-9-32)47(63)57-22-16-48(49,17-23-57)29-56-19-14-36(15-20-56)59-28-40(33-6-7-33)38-24-35(26-54-46(38)59)55-44(62)12-18-53-30-60/h2-5,8-11,24-26,28,30-31,33,36,39,61H,6-7,12-23,27,29,50-52H2,1H3,(H,53,60)(H,55,62)/b41-25-/t31-,39?/m1/s1
InChIKeyICDWXNLPALNGDK-MESRYXLTSA-N
MW861.08 g/mol
LogP5.49
Rot. Bonds14

About N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide

N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide (PubChem CID 176562632) has the molecular formula C48H61FN10O4 and a molecular weight of 861.08 g/mol. Its IUPAC name is N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide.

Molecular Properties

Compound NameN-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide
PubChem CID176562632
Molecular FormulaC48H61FN10O4
Molecular Weight861.08 g/mol
Exact Mass860.49
IUPAC NameN-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide
SMILESC[C@@H]1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1c1ccc(C(=O)N2CCC(F)(CN3CCC(n4cc(C5CC5)c5cc(NC(=O)CCNC=O)cnc54)CC3)CC2)cc1
InChIInChI=1S/C48H61FN10O4/c1-31-13-21-58(42(45(51)52)25-41(50)37-4-2-3-5-43(37)61)27-39(31)32-8-10-34(11-9-32)47(63)57-22-16-48(49,17-23-57)29-56-19-14-36(15-20-56)59-28-40(33-6-7-33)38-24-35(26-54-46(38)59)55-44(62)12-18-53-30-60/h2-5,8-11,24-26,28,30-31,33,36,39,61H,6-7,12-23,27,29,50-52H2,1H3,(H,53,60)(H,55,62)/b41-25-/t31-,39?/m1/s1
InChIKeyICDWXNLPALNGDK-MESRYXLTSA-N
XLogP5.49
TPSA201.10 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500861.08
LogP ≤ 55.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide?
The IUPAC name of N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide (CID 176562632) is N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide.
What is the SMILES notation for N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide?
The canonical SMILES for N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide is C[C@@H]1CCN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC1c1ccc(C(=O)N2CCC(F)(CN3CCC(n4cc(C5CC5)c5cc(NC(=O)CCNC=O)cnc54)CC3)CC2)cc1.
What is the InChIKey of N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide?
The InChIKey is ICDWXNLPALNGDK-MESRYXLTSA-N. The full InChI is InChI=1S/C48H61FN10O4/c1-31-13-21-58(42(45(51)52)25-41(50)37-4-2-3-5-43(37)61)27-39(31)32-8-10-34(11-9-32)47(63)57-22-16-48(49,17-23-57)29-56-19-14-36(15-20-56)59-28-40(33-6-7-33)38-24-35(26-54-46(38)59)55-44(62)12-18-53-30-60/h2-5,8-11,24-26,28,30-31,33,36,39,61H,6-7,12-23,27,29,50-52H2,1H3,(H,53,60)(H,55,62)/b41-25-/t31-,39?/m1/s1.
What are the key properties of N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide?
N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide has a molecular weight of 861.08 g/mol, XLogP of 5.49, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopropyl-1-[1-[[4-fluoro-1-[4-[(4R)-4-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-3-formamidopropanamide is sourced from PubChem (CID 176562632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).