N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride

C62H69Cl3F8N10O8 — CID 158970348

About N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride

N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride (PubChem CID 158970348) has the molecular formula C62H69Cl3F8N10O8 and a molecular weight of 1340.64 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride.

Molecular Properties

• Compound Name: N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride
• PubChem CID: 158970348
• Molecular Formula: C62H69Cl3F8N10O8
• Molecular Weight: 1340.64 g/mol
• Exact Mass: 1338.42
• IUPAC Name: N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride
• SMILES: C.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(N=C=O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.Cl.FC1(F)CCCNC1
• InChI: InChI=1S/C30H30ClF4N5O4.C25H21ClF2N4O4.C5H9F2N.2CH4.ClH/c1-17(41)22-14-39(24-7-6-20(11-21(22)24)37-29(44)38-9-3-8-30(34,35)16-38)15-26(42)40-13-19(32)10-25(40)28(43)36-12-18-4-2-5-23(31)27(18)33;1-14(34)19-11-31(21-6-5-17(30-13-33)8-18(19)21)12-23(35)32-10-16(27)7-22(32)25(36)29-9-15-3-2-4-20(26)24(15)28;6-5(7)2-1-3-8-4-5;;;/h2,4-7,11,14,19,25H,3,8-10,12-13,15-16H2,1H3,(H,36,43)(H,37,44);2-6,8,11,16,22H,7,9-10,12H2,1H3,(H,29,36);8H,1-4H2;2*1H4;1H/t19-,25+;16-,22+;;;;/m11..../s1
• InChIKey: YGWBQHNOTPSGRC-BLHDZCHGSA-N
• XLogP: 11.71
• TPSA: 216.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.64
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride?

The IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride (CID 158970348) is N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride.

What is the SMILES notation for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride?

The canonical SMILES for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride is C.C.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(N=C=O)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.Cl.FC1(F)CCCNC1.

What is the InChIKey of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride?

The InChIKey is YGWBQHNOTPSGRC-BLHDZCHGSA-N. The full InChI is InChI=1S/C30H30ClF4N5O4.C25H21ClF2N4O4.C5H9F2N.2CH4.ClH/c1-17(41)22-14-39(24-7-6-20(11-21(22)24)37-29(44)38-9-3-8-30(34,35)16-38)15-26(42)40-13-19(32)10-25(40)28(43)36-12-18-4-2-5-23(31)27(18)33;1-14(34)19-11-31(21-6-5-17(30-13-33)8-18(19)21)12-23(35)32-10-16(27)7-22(32)25(36)29-9-15-3-2-4-20(26)24(15)28;6-5(7)2-1-3-8-4-5;;;/h2,4-7,11,14,19,25H,3,8-10,12-13,15-16H2,1H3,(H,36,43)(H,37,44);2-6,8,11,16,22H,7,9-10,12H2,1H3,(H,29,36);8H,1-4H2;2*1H4;1H/t19-,25+;16-,22+;;;;/m11..../s1.

What are the key properties of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride?

N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride has a molecular weight of 1340.64 g/mol, XLogP of 11.71, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide;(2S,4R)-1-[2-(3-acetyl-5-isocyanatoindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide;3,3-difluoropiperidine;methane;hydrochloride is sourced from PubChem (CID 158970348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).