[(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C25H22F3N7O3 — CID 169142917

IUPAC[(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESO=C(NC12CC(C1)C2)O[C@H]1CO[C@@H](c2cc(Nc3nccn4nc(-c5cc(F)cc(F)c5)cc34)n[nH]2)[C@@H]1F
InChIInChI=1S/C25H22F3N7O3/c26-14-3-13(4-15(27)5-14)16-6-18-23(29-1-2-35(18)34-16)30-20-7-17(32-33-20)22-21(28)19(11-37-22)38-24(36)31-25-8-12(9-25)10-25/h1-7,12,19,21-22H,8-11H2,(H,31,36)(H2,29,30,32,33)/t12?,19-,21+,22-,25?/m0/s1
InChIKeyRHNFFUAPIHLVEX-HYHLHBRNSA-N
MW525.49 g/mol
LogP4.20
Rot. Bonds6

About [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169142917) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169142917
Molecular FormulaC25H22F3N7O3
Molecular Weight525.49 g/mol
Exact Mass525.17
IUPAC Name[(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESO=C(NC12CC(C1)C2)O[C@H]1CO[C@@H](c2cc(Nc3nccn4nc(-c5cc(F)cc(F)c5)cc34)n[nH]2)[C@@H]1F
InChIInChI=1S/C25H22F3N7O3/c26-14-3-13(4-15(27)5-14)16-6-18-23(29-1-2-35(18)34-16)30-20-7-17(32-33-20)22-21(28)19(11-37-22)38-24(36)31-25-8-12(9-25)10-25/h1-7,12,19,21-22H,8-11H2,(H,31,36)(H2,29,30,32,33)/t12?,19-,21+,22-,25?/m0/s1
InChIKeyRHNFFUAPIHLVEX-HYHLHBRNSA-N
XLogP4.20
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.49
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate with MolForge

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Related Compounds

[(3S,4R,5S)-4-fluoro-5-[3-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-ylamino)-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169142699
[(3R,4S,5R)-4-fluoro-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169142642
[(3R,4R,5R)-4-fluoro-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169143683
[(3R,4R,5R)-4-fluoro-5-[3-[[2-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 169141820
[(1S,2S,3S)-2-fluoro-3-[3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 170118794
[(3S,4S,5S)-4-fluoro-5-[3-[[2-(trifluoromethoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 169143430
[(3S,4R,5S)-4-fluoro-5-[3-[[2-(trifluoromethoxymethyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169143523
[(3S,4S,5S)-5-[3-[[2-chloro-6-(3-cyanophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 170112021
[(3S,4S,5S)-4-fluoro-5-[3-[(7-morpholin-4-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 170122760
[(3R,4R,5R)-4-fluoro-5-[3-[(7-methyl-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 170117444
[(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
[(1R,2S,3R)-2-fluoro-3-[3-[[2-(methoxymethyl)-3-methylpyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169142691

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169142917) is [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is O=C(NC12CC(C1)C2)O[C@H]1CO[C@@H](c2cc(Nc3nccn4nc(-c5cc(F)cc(F)c5)cc34)n[nH]2)[C@@H]1F.
What is the InChIKey of [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is RHNFFUAPIHLVEX-HYHLHBRNSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c26-14-3-13(4-15(27)5-14)16-6-18-23(29-1-2-35(18)34-16)30-20-7-17(32-33-20)22-21(28)19(11-37-22)38-24(36)31-25-8-12(9-25)10-25/h1-7,12,19,21-22H,8-11H2,(H,31,36)(H2,29,30,32,33)/t12?,19-,21+,22-,25?/m0/s1.
What are the key properties of [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 525.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-5-[3-[[2-(3,5-difluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169142917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).