N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide

C29H27ClF3N7O2S2 — CID 158550290

IUPACN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide
SMILESCC(C)(CS(=O)(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)c1ccccn1
InChIInChI=1S/C29H27ClF3N7O2S2/c1-29(2,23-5-3-4-9-34-23)16-44(41,42)38-18-14-22-24(21-8-11-40(37-21)28(32)33)25(19-7-6-17(31)13-20(19)30)36-26(39(22)15-18)27-35-10-12-43-27/h3-13,18,25,28,38H,14-16H2,1-2H3/t18-,25-/m0/s1
InChIKeyHPPZENMLHDXEJY-BVZFJXPGSA-N
MW662.16 g/mol
LogP5.81
Rot. Bonds9

About N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide

N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide (PubChem CID 158550290) has the molecular formula C29H27ClF3N7O2S2 and a molecular weight of 662.16 g/mol. Its IUPAC name is N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide
PubChem CID158550290
Molecular FormulaC29H27ClF3N7O2S2
Molecular Weight662.16 g/mol
Exact Mass661.13
IUPAC NameN-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide
SMILESCC(C)(CS(=O)(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)c1ccccn1
InChIInChI=1S/C29H27ClF3N7O2S2/c1-29(2,23-5-3-4-9-34-23)16-44(41,42)38-18-14-22-24(21-8-11-40(37-21)28(32)33)25(19-7-6-17(31)13-20(19)30)36-26(39(22)15-18)27-35-10-12-43-27/h3-13,18,25,28,38H,14-16H2,1-2H3/t18-,25-/m0/s1
InChIKeyHPPZENMLHDXEJY-BVZFJXPGSA-N
XLogP5.81
TPSA105.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-pyridin-2-ylmethanesulfonamide
CID 159501428
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-pyridin-2-ylethanesulfonamide
CID 155380831
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methanesulfonamide
CID 155648056
carbon dioxide;N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-1-phenylmethanesulfonamide
CID 162246117
5-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoylamino]-1-iodo-3-pyridin-2-ylhexan-3-ol
CID 155382952
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-hydroxypropane-1-sulfonamide
CID 155380649
2-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-6-[[cyclopropyl-[(1S)-1-pyridin-2-ylethyl]sulfamoyl]amino]-4-[1-(difluoromethyl)pyrazol-3-yl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
CID 155380751
3-[[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]sulfamoyl]propyl acetate
CID 155380430
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-3-methylsulfonylazetidine-1-sulfonamide
CID 155380648
(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-N-[(1-pyridin-2-ylcyclopropyl)sulfamoyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155380659
(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-N-(1,3-thiazol-2-ylmethylsulfamoyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 155380451
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-4-ethylpiperidine-1-sulfonamide
CID 155648034

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide?
The IUPAC name of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide (CID 158550290) is N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide.
What is the SMILES notation for N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide?
The canonical SMILES for N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide is CC(C)(CS(=O)(=O)N[C@H]1CC2=C(c3ccn(C(F)F)n3)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1)c1ccccn1.
What is the InChIKey of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide?
The InChIKey is HPPZENMLHDXEJY-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H27ClF3N7O2S2/c1-29(2,23-5-3-4-9-34-23)16-44(41,42)38-18-14-22-24(21-8-11-40(37-21)28(32)33)25(19-7-6-17(31)13-20(19)30)36-26(39(22)15-18)27-35-10-12-43-27/h3-13,18,25,28,38H,14-16H2,1-2H3/t18-,25-/m0/s1.
What are the key properties of N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide?
N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide has a molecular weight of 662.16 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-3-(2-chloro-4-fluorophenyl)-4-[1-(difluoromethyl)pyrazol-3-yl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-2-methyl-2-pyridin-2-ylpropane-1-sulfonamide is sourced from PubChem (CID 158550290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).