(3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide

C46H46ClF2N7O6S — CID 166036815

About (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide

(3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 166036815) has the molecular formula C46H46ClF2N7O6S and a molecular weight of 898.43 g/mol. Its IUPAC name is (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide
• PubChem CID: 166036815
• Molecular Formula: C46H46ClF2N7O6S
• Molecular Weight: 898.43 g/mol
• Exact Mass: 897.29
• IUPAC Name: (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide
• SMILES: Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(OC(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3(C)CC3)C2)c1Cl
• InChI: InChI=1S/C46H46ClF2N7O6S/c1-25-30(5-4-8-35(25)52-42-39-27(11-16-50-42)19-26(21-51-39)22-55-17-13-29(57)24-55)31-6-3-7-33(38(31)47)44-53-36-20-34-32(40(41(36)61-44)62-45(48)49)9-10-37(34)56-18-12-28(23-56)43(58)54-63(59,60)46(2)14-15-46/h3-8,11,16,19-21,28-29,37,45,57H,9-10,12-15,17-18,22-24H2,1-2H3,(H,50,52)(H,54,58)/t28-,29-,37-/m1/s1
• InChIKey: HYVHUHOUOLOWHF-SAYXQKJXSA-N
• XLogP: 8.29
• TPSA: 163.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.43
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide (CID 166036815) is (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide is Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc4c(c(OC(F)F)c3o2)CC[C@H]4N2CC[C@@H](C(=O)NS(=O)(=O)C3(C)CC3)C2)c1Cl.

What is the InChIKey of (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide?

The InChIKey is HYVHUHOUOLOWHF-SAYXQKJXSA-N. The full InChI is InChI=1S/C46H46ClF2N7O6S/c1-25-30(5-4-8-35(25)52-42-39-27(11-16-50-42)19-26(21-51-39)22-55-17-13-29(57)24-55)31-6-3-7-33(38(31)47)44-53-36-20-34-32(40(41(36)61-44)62-45(48)49)9-10-37(34)56-18-12-28(23-56)43(58)54-63(59,60)46(2)14-15-46/h3-8,11,16,19-21,28-29,37,45,57H,9-10,12-15,17-18,22-24H2,1-2H3,(H,50,52)(H,54,58)/t28-,29-,37-/m1/s1.

What are the key properties of (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide?

(3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 898.43 g/mol, XLogP of 8.29, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(5R)-2-[2-chloro-3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]phenyl]-8-(difluoromethoxy)-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]-N-(1-methylcyclopropyl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166036815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).