N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine

C97H90F8N18O8S — CID 159845359

About N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine

N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 159845359) has the molecular formula C97H90F8N18O8S and a molecular weight of 1819.96 g/mol. Its IUPAC name is N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

• Compound Name: N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine
• PubChem CID: 159845359
• Molecular Formula: C97H90F8N18O8S
• Molecular Weight: 1819.96 g/mol
• Exact Mass: 1818.68
• IUPAC Name: N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine
• SMILES: CN(C)C1CCC(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN1CCN(C(=O)[C@H]2CC2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN1CCN(C(=O)[C@H]2CC2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CS(=O)(=O)NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
• InChI: InChI=1S/2C25H23F2N5O2.C24H24F2N4O.C23H20F2N4O3S/c2*1-31-5-7-32(8-6-31)25(33)18-10-16(18)14-9-17-19(12-29-24(17)28-11-14)23-20(13-30-34-23)15-3-2-4-21(26)22(15)27;1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26;1-33(30,31)29-15-7-5-13(6-8-15)14-9-17-18(11-27-23(17)26-10-14)22-19(12-28-32-22)16-3-2-4-20(24)21(16)25/h2*2-4,9,11-13,16,18H,5-8,10H2,1H3,(H,28,29);3-5,10-14,16H,6-9H2,1-2H3,(H,27,28);2-5,9-12,15,29H,6-8H2,1H3,(H,26,27)/t2*16?,18-;;/m00../s1
• InChIKey: NPFNLQHWLHOYOX-BASDESMOSA-N
• XLogP: 18.48
• TPSA: 315.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.96
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine?

The IUPAC name of N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine (CID 159845359) is N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine.

What is the SMILES notation for N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine?

The canonical SMILES for N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine is CN(C)C1CCC(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN1CCN(C(=O)[C@H]2CC2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CN1CCN(C(=O)[C@H]2CC2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.CS(=O)(=O)NC1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.

What is the InChIKey of N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine?

The InChIKey is NPFNLQHWLHOYOX-BASDESMOSA-N. The full InChI is InChI=1S/2C25H23F2N5O2.C24H24F2N4O.C23H20F2N4O3S/c2*1-31-5-7-32(8-6-31)25(33)18-10-16(18)14-9-17-19(12-29-24(17)28-11-14)23-20(13-30-34-23)15-3-2-4-21(26)22(15)27;1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26;1-33(30,31)29-15-7-5-13(6-8-15)14-9-17-18(11-27-23(17)26-10-14)22-19(12-28-32-22)16-3-2-4-20(24)21(16)25/h2*2-4,9,11-13,16,18H,5-8,10H2,1H3,(H,28,29);3-5,10-14,16H,6-9H2,1-2H3,(H,27,28);2-5,9-12,15,29H,6-8H2,1H3,(H,26,27)/t2*16?,18-;;/m00../s1.

What are the key properties of N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine?

N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 1819.96 g/mol, XLogP of 18.48, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]methanesulfonamide;bis([(1S)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone);4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 159845359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).