[(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate

C25H25FN6O4S — CID 171087477

IUPAC[(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1)c1cccc(C#N)c1
InChIInChI=1S/C25H25FN6O4S/c1-15(17-4-2-3-16(9-17)12-27)31-25(33)36-20-6-5-18(10-20)19-13-29-24(30-14-19)32-23-8-7-21(11-22(23)26)37(28,34)35/h2-4,7-9,11,13-15,18,20H,5-6,10H2,1H3,(H,31,33)(H2,28,34,35)(H,29,30,32)/t15-,18-,20+/m0/s1
InChIKeyCCQOLSLGVGGWDD-ZAAXVRCTSA-N
MW524.58 g/mol
LogP4.00
Rot. Bonds7

About [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate

[(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate (PubChem CID 171087477) has the molecular formula C25H25FN6O4S and a molecular weight of 524.58 g/mol. Its IUPAC name is [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate
PubChem CID171087477
Molecular FormulaC25H25FN6O4S
Molecular Weight524.58 g/mol
Exact Mass524.16
IUPAC Name[(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1)c1cccc(C#N)c1
InChIInChI=1S/C25H25FN6O4S/c1-15(17-4-2-3-16(9-17)12-27)31-25(33)36-20-6-5-18(10-20)19-13-29-24(30-14-19)32-23-8-7-21(11-22(23)26)37(28,34)35/h2-4,7-9,11,13-15,18,20H,5-6,10H2,1H3,(H,31,33)(H2,28,34,35)(H,29,30,32)/t15-,18-,20+/m0/s1
InChIKeyCCQOLSLGVGGWDD-ZAAXVRCTSA-N
XLogP4.00
TPSA160.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
[(1R,3S)-3-[2-(2,6-difluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087297
[(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
CID 171087648
[(1S,3R)-3-[2-(4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-(4,4-difluorobutan-2-yl)carbamate
CID 171087464
4-[(5-cyclobutylpyrimidin-2-yl)amino]-3-fluorobenzenesulfonamide
CID 171087301
[3-[3-(4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 176874944
[(1S,3R)-3-[2-(4-methylsulfonylanilino)pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087395
4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
CID 171087583
[(1S,3R)-3-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]cyclopentyl] N-[(2R)-4,4-difluorobutan-2-yl]carbamate
CID 171087254
[(1R,3S)-3-[2-[4-(azetidin-3-ylsulfonyl)anilino]pyrimidin-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 171087379
[3-[2-(4-aminosulfanylanilino)pyrimidin-5-yl]cyclopentyl] N-(2,2-difluoroethyl)carbamate
CID 171087639
[(3R)-3-(2-amino-5-fluoropyrimidin-4-yl)cyclopentyl] N-propan-2-ylcarbamate
CID 171660318

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate?
The IUPAC name of [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate (CID 171087477) is [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate?
The canonical SMILES for [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate is C[C@H](NC(=O)O[C@@H]1CC[C@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1)c1cccc(C#N)c1.
What is the InChIKey of [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate?
The InChIKey is CCQOLSLGVGGWDD-ZAAXVRCTSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-15(17-4-2-3-16(9-17)12-27)31-25(33)36-20-6-5-18(10-20)19-13-29-24(30-14-19)32-23-8-7-21(11-22(23)26)37(28,34)35/h2-4,7-9,11,13-15,18,20H,5-6,10H2,1H3,(H,31,33)(H2,28,34,35)(H,29,30,32)/t15-,18-,20+/m0/s1.
What are the key properties of [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate?
[(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate has a molecular weight of 524.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate is sourced from PubChem (CID 171087477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).