[(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C22H26F4N6O4 — CID 169141808

IUPAC[(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)[nH]n1
InChIInChI=1S/C22H26F4N6O4/c1-32-16(4-13(31-32)9-35-10-22(24,25)26)19(33)27-18-5-15(29-30-18)12-2-14(23)17(3-12)36-20(34)28-21-6-11(7-21)8-21/h4-5,11-12,14,17H,2-3,6-10H2,1H3,(H,28,34)(H2,27,29,30,33)/t11?,12-,14+,17+,21?/m1/s1
InChIKeyUKBGIYNCQNXROS-NFYQOIBZSA-N
MW514.48 g/mol
LogP3.34
Rot. Bonds8

About [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169141808) has the molecular formula C22H26F4N6O4 and a molecular weight of 514.48 g/mol. Its IUPAC name is [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169141808
Molecular FormulaC22H26F4N6O4
Molecular Weight514.48 g/mol
Exact Mass514.20
IUPAC Name[(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)[nH]n1
InChIInChI=1S/C22H26F4N6O4/c1-32-16(4-13(31-32)9-35-10-22(24,25)26)19(33)27-18-5-15(29-30-18)12-2-14(23)17(3-12)36-20(34)28-21-6-11(7-21)8-21/h4-5,11-12,14,17H,2-3,6-10H2,1H3,(H,28,34)(H2,27,29,30,33)/t11?,12-,14+,17+,21?/m1/s1
InChIKeyUKBGIYNCQNXROS-NFYQOIBZSA-N
XLogP3.34
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,2R,4R)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169142662
[(1S,2R,4R)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169142117
[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141794
[(1R,2R,4S)-2-fluoro-4-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 169141951
[(1S,2R,3S)-2-fluoro-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169143466
[(1R,2R,3R)-2-fluoro-3-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169142938
[(1S,2R,4R)-2-fluoro-4-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141697
N-[5-[(1S,3S,4R)-3-fluoro-4-(4-propan-2-ylpyridazin-3-yl)oxycyclopentyl]-1H-pyrazol-3-yl]-3-(methoxymethyl)-1-methylpyrazole-5-carboxamide
CID 169143537
[(3S,5S)-5-[3-[[1-methyl-3-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141470
[(1S,2R,4R)-4-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169140769
[3-[(1R,3R,4S)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 169143126
[(3R,4R,5R)-4-fluoro-5-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-[(2S)-2-methyl-1-bicyclo[1.1.1]pentanyl]carbamate
CID 169142345

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169141808) is [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is Cn1nc(COCC(F)(F)F)cc1C(=O)Nc1cc([C@H]2C[C@H](OC(=O)NC34CC(C3)C4)[C@@H](F)C2)[nH]n1.
What is the InChIKey of [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is UKBGIYNCQNXROS-NFYQOIBZSA-N. The full InChI is InChI=1S/C22H26F4N6O4/c1-32-16(4-13(31-32)9-35-10-22(24,25)26)19(33)27-18-5-15(29-30-18)12-2-14(23)17(3-12)36-20(34)28-21-6-11(7-21)8-21/h4-5,11-12,14,17H,2-3,6-10H2,1H3,(H,28,34)(H2,27,29,30,33)/t11?,12-,14+,17+,21?/m1/s1.
What are the key properties of [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 514.48 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-2-fluoro-4-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169141808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).