N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide

C29H32F3N7O5S — CID 23540404

IUPACN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(CN5CCN(C)CC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C29H32F3N7O5S/c1-37-10-12-39(13-11-37)17-24-33-9-8-25(35-24)44-23-7-5-6-18-14-22(38(2)26(18)23)28(40)34-20-15-19(29(30,31)32)16-21(27(20)43-3)36-45(4,41)42/h5-9,14-16,36H,10-13,17H2,1-4H3,(H,34,40)
InChIKeyPLWXBKPPINVBKF-UHFFFAOYSA-N
MW647.68 g/mol
LogP4.16
Rot. Bonds9

About N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide

N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 23540404) has the molecular formula C29H32F3N7O5S and a molecular weight of 647.68 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID23540404
Molecular FormulaC29H32F3N7O5S
Molecular Weight647.68 g/mol
Exact Mass647.21
IUPAC NameN-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(NC(=O)c2cc3cccc(Oc4ccnc(CN5CCN(C)CC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O
InChIInChI=1S/C29H32F3N7O5S/c1-37-10-12-39(13-11-37)17-24-33-9-8-25(35-24)44-23-7-5-6-18-14-22(38(2)26(18)23)28(40)34-20-15-19(29(30,31)32)16-21(27(20)43-3)36-45(4,41)42/h5-9,14-16,36H,10-13,17H2,1-4H3,(H,34,40)
InChIKeyPLWXBKPPINVBKF-UHFFFAOYSA-N
XLogP4.16
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.68
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(2,6-difluorophenyl)-3-(3-(2-(5-ethyl-2-methoxy-4-(4-(4-(methylsulfonyl)piperazin-1-yl)piperidin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571820
US11111233, Example 31
CID 138622330
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-[[6-(2-morpholin-4-ylethylamino)pyridine-3-carbonyl]amino]indole-2-carboxamide
CID 44427456
4-[[4-(1H-indol-4-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525372
N-(2,6-difluorophenyl)-3-{3-[2-({5-methyl-2-(methyloxy)-4-[4-(methylsulfonyl)-1-piperazinyl]phenyl}amino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl}benzamide
CID 59452843
N-(2,6-difluorophenyl)-3-(3-{2-[(2-(ethyloxy)-5-methyl-4-{4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}phenyl)amino]-4-pyrimidinyl}imidazo[1,2-a]pyridin-2-yl)benzamide
CID 59452863
N-(2,6-difluorophenyl)-3-(3-{2-[(5-methyl-2-(methyloxy)-4-{4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinyl}phenyl)amino]-4-pyrimidinyl}imidazo[1,2-a]pyridin-2-yl)benzamide
CID 59452950
N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 59860271
[7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235746
7-methoxy-N-methyl-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide
CID 71235910
N-[2-[4-(3-benzyloxy-2-pyridyl)piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 468312
HIV-1 inhibitor-54
CID 166642647

Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide (CID 23540404) is N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide is COc1c(NC(=O)c2cc3cccc(Oc4ccnc(CN5CCN(C)CC5)n4)c3n2C)cc(C(F)(F)F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is PLWXBKPPINVBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O5S/c1-37-10-12-39(13-11-37)17-24-33-9-8-25(35-24)44-23-7-5-6-18-14-22(38(2)26(18)23)28(40)34-20-15-19(29(30,31)32)16-21(27(20)43-3)36-45(4,41)42/h5-9,14-16,36H,10-13,17H2,1-4H3,(H,34,40).
What are the key properties of N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 647.68 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 23540404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).