2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide

C80H89ClF7N15O4 — CID 147321466

About 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide

2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide (PubChem CID 147321466) has the molecular formula C80H89ClF7N15O4 and a molecular weight of 1493.13 g/mol. Its IUPAC name is 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide
• PubChem CID: 147321466
• Molecular Formula: C80H89ClF7N15O4
• Molecular Weight: 1493.13 g/mol
• Exact Mass: 1491.68
• IUPAC Name: 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide
• SMILES: Cc1cc(F)c(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCCCC5)C3)C(=O)C4(C)C)cc3ncn(C(C)CC4CCCN(C5(C)CC(N6C(=O)C(C)(C)c7ccc(-c8cc9ncn(C(C)C)c9c(Nc9cc(C(=O)NC%10(C(F)F)CC%10)c(Cl)c(F)c9F)n8)cc76)C5)C4)c23)cc1C(=O)NC1(C(F)F)CC1
• InChI: InChI=1S/C80H89ClF7N15O4/c1-41(2)100-39-90-57-31-53(92-67(64(57)100)95-56-30-50(61(81)63(84)62(56)83)70(105)97-80(20-21-80)72(87)88)45-16-17-51-59(27-45)102(73(106)75(51,5)6)47-35-78(10,36-47)99-24-14-15-44(38-99)26-43(4)101-40-91-58-32-54(93-68(65(58)101)94-55-29-49(42(3)25-52(55)82)69(104)96-79(18-19-79)71(85)86)46-28-60-66(89-37-46)76(7,8)74(107)103(60)48-33-77(9,34-48)98-22-12-11-13-23-98/h16-17,25,27-32,37,39-41,43-44,47-48,71-72H,11-15,18-24,26,33-36,38H2,1-10H3,(H,92,95)(H,93,94)(H,96,104)(H,97,105)
• InChIKey: CZWPPJSHTJSARU-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 203.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.13
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide?

The IUPAC name of 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide (CID 147321466) is 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide.

What is the SMILES notation for 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide?

The canonical SMILES for 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide is Cc1cc(F)c(Nc2nc(-c3cnc4c(c3)N(C3CC(C)(N5CCCCC5)C3)C(=O)C4(C)C)cc3ncn(C(C)CC4CCCN(C5(C)CC(N6C(=O)C(C)(C)c7ccc(-c8cc9ncn(C(C)C)c9c(Nc9cc(C(=O)NC%10(C(F)F)CC%10)c(Cl)c(F)c9F)n8)cc76)C5)C4)c23)cc1C(=O)NC1(C(F)F)CC1.

What is the InChIKey of 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide?

The InChIKey is CZWPPJSHTJSARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H89ClF7N15O4/c1-41(2)100-39-90-57-31-53(92-67(64(57)100)95-56-30-50(61(81)63(84)62(56)83)70(105)97-80(20-21-80)72(87)88)45-16-17-51-59(27-45)102(73(106)75(51,5)6)47-35-78(10,36-47)99-24-14-15-44(38-99)26-43(4)101-40-91-58-32-54(93-68(65(58)101)94-55-29-49(42(3)25-52(55)82)69(104)96-79(18-19-79)71(85)86)46-28-60-66(89-37-46)76(7,8)74(107)103(60)48-33-77(9,34-48)98-22-12-11-13-23-98/h16-17,25,27-32,37,39-41,43-44,47-48,71-72H,11-15,18-24,26,33-36,38H2,1-10H3,(H,92,95)(H,93,94)(H,96,104)(H,97,105).

What are the key properties of 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide?

2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide has a molecular weight of 1493.13 g/mol, XLogP of 16.35, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-(difluoromethyl)cyclopropyl]-5-[[6-[1-[3-[3-[2-[4-[5-[[1-(difluoromethyl)cyclopropyl]carbamoyl]-2-fluoro-4-methylanilino]-6-[3,3-dimethyl-1-(3-methyl-3-piperidin-1-ylcyclobutyl)-2-oxopyrrolo[3,2-b]pyridin-6-yl]imidazo[4,5-c]pyridin-3-yl]propyl]piperidin-1-yl]-3-methylcyclobutyl]-3,3-dimethyl-2-oxoindol-6-yl]-3-propan-2-ylimidazo[4,5-c]pyridin-4-yl]amino]-3,4-difluorobenzamide is sourced from PubChem (CID 147321466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).