N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C35H30ClF6N9O4S — CID 162530362

IUPACN-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCOCc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)cc2[nH]1
InChIInChI=1S/C35H30ClF6N9O4S/c1-50-30-17(4-5-21(36)27(30)34(48-50)49-56(3,53)54)18-11-23-33(45-24(43-23)13-55-2)46-28(18)22(8-14-6-15(37)9-16(38)7-14)44-25(52)12-51-31-26(29(47-51)32(39)40)19-10-20(19)35(31,41)42/h4-7,9,11,19-20,22,32H,8,10,12-13H2,1-3H3,(H,44,52)(H,48,49)(H,43,45,46)/t19-,20+,22-/m0/s1
InChIKeyRKRHLYMNYKCVPE-VWPQPMDRSA-N
MW822.19 g/mol
LogP6.40
Rot. Bonds12

About N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 162530362) has the molecular formula C35H30ClF6N9O4S and a molecular weight of 822.19 g/mol. Its IUPAC name is N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID162530362
Molecular FormulaC35H30ClF6N9O4S
Molecular Weight822.19 g/mol
Exact Mass821.17
IUPAC NameN-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCOCc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)cc2[nH]1
InChIInChI=1S/C35H30ClF6N9O4S/c1-50-30-17(4-5-21(36)27(30)34(48-50)49-56(3,53)54)18-11-23-33(45-24(43-23)13-55-2)46-28(18)22(8-14-6-15(37)9-16(38)7-14)44-25(52)12-51-31-26(29(47-51)32(39)40)19-10-20(19)35(31,41)42/h4-7,9,11,19-20,22,32H,8,10,12-13H2,1-3H3,(H,44,52)(H,48,49)(H,43,45,46)/t19-,20+,22-/m0/s1
InChIKeyRKRHLYMNYKCVPE-VWPQPMDRSA-N
XLogP6.40
TPSA161.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.19
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 162530362) is N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is COCc1nc2nc([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)cc2[nH]1.
What is the InChIKey of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is RKRHLYMNYKCVPE-VWPQPMDRSA-N. The full InChI is InChI=1S/C35H30ClF6N9O4S/c1-50-30-17(4-5-21(36)27(30)34(48-50)49-56(3,53)54)18-11-23-33(45-24(43-23)13-55-2)46-28(18)22(8-14-6-15(37)9-16(38)7-14)44-25(52)12-51-31-26(29(47-51)32(39)40)19-10-20(19)35(31,41)42/h4-7,9,11,19-20,22,32H,8,10,12-13H2,1-3H3,(H,44,52)(H,48,49)(H,43,45,46)/t19-,20+,22-/m0/s1.
What are the key properties of N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 822.19 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-(methoxymethyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 162530362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).