N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide

C32H31F2N7O3S — CID 146344948

IUPACN-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C#N)CC(NS(=O)C(C)(C)C)(c2ncc(-c3ccc4nc5n(c4c3)[C@@H]3C[C@H]5NC(=O)c4cccc(OC(F)F)c43)cn2)C1
InChIInChI=1S/C32H31F2N7O3S/c1-30(2,3)45(43)40-32(14-31(4,15-32)16-35)28-36-12-18(13-37-28)17-8-9-20-22(10-17)41-23-11-21(26(41)38-20)39-27(42)19-6-5-7-24(25(19)23)44-29(33)34/h5-10,12-13,21,23,29,40H,11,14-15H2,1-4H3,(H,39,42)/t21-,23-,31?,32?,45?/m1/s1
InChIKeyBLPBNYIHGKMYIW-HXEFCYRYSA-N
MW631.71 g/mol
LogP5.44
Rot. Bonds6

About N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide

N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide (PubChem CID 146344948) has the molecular formula C32H31F2N7O3S and a molecular weight of 631.71 g/mol. Its IUPAC name is N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide
PubChem CID146344948
Molecular FormulaC32H31F2N7O3S
Molecular Weight631.71 g/mol
Exact Mass631.22
IUPAC NameN-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C#N)CC(NS(=O)C(C)(C)C)(c2ncc(-c3ccc4nc5n(c4c3)[C@@H]3C[C@H]5NC(=O)c4cccc(OC(F)F)c43)cn2)C1
InChIInChI=1S/C32H31F2N7O3S/c1-30(2,3)45(43)40-32(14-31(4,15-32)16-35)28-36-12-18(13-37-28)17-8-9-20-22(10-17)41-23-11-21(26(41)38-20)39-27(42)19-6-5-7-24(25(19)23)44-29(33)34/h5-10,12-13,21,23,29,40H,11,14-15H2,1-4H3,(H,39,42)/t21-,23-,31?,32?,45?/m1/s1
InChIKeyBLPBNYIHGKMYIW-HXEFCYRYSA-N
XLogP5.44
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide (CID 146344948) is N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide is CC1(C#N)CC(NS(=O)C(C)(C)C)(c2ncc(-c3ccc4nc5n(c4c3)[C@@H]3C[C@H]5NC(=O)c4cccc(OC(F)F)c43)cn2)C1.
What is the InChIKey of N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BLPBNYIHGKMYIW-HXEFCYRYSA-N. The full InChI is InChI=1S/C32H31F2N7O3S/c1-30(2,3)45(43)40-32(14-31(4,15-32)16-35)28-36-12-18(13-37-28)17-8-9-20-22(10-17)41-23-11-21(26(41)38-20)39-27(42)19-6-5-7-24(25(19)23)44-29(33)34/h5-10,12-13,21,23,29,40H,11,14-15H2,1-4H3,(H,39,42)/t21-,23-,31?,32?,45?/m1/s1.
What are the key properties of N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide?
N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide has a molecular weight of 631.71 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[5-[(1R,11R)-18-(difluoromethoxy)-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]-3-methylcyclobutyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146344948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).