[(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

C21H24FN7O2 — CID 170118794

IUPAC[(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
SMILESCc1cc2c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)nccn2n1
InChIInChI=1S/C21H24FN7O2/c1-11-6-15-19(23-4-5-29(15)28-11)24-17-7-14(26-27-17)13-2-3-16(18(13)22)31-20(30)25-21-8-12(9-21)10-21/h4-7,12-13,16,18H,2-3,8-10H2,1H3,(H,25,30)(H2,23,24,26,27)/t12?,13-,16-,18-,21?/m0/s1
InChIKeyROUYDNFWRWKJAK-IONPLVHKSA-N
MW425.47 g/mol
LogP3.37
Rot. Bonds5

About [(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

[(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 (PubChem CID 170118794) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170118794
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name[(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
SMILESCc1cc2c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)nccn2n1
InChIInChI=1S/C21H24FN7O2/c1-11-6-15-19(23-4-5-29(15)28-11)24-17-7-14(26-27-17)13-2-3-16(18(13)22)31-20(30)25-21-8-12(9-21)10-21/h4-7,12-13,16,18H,2-3,8-10H2,1H3,(H,25,30)(H2,23,24,26,27)/t12?,13-,16-,18-,21?/m0/s1
InChIKeyROUYDNFWRWKJAK-IONPLVHKSA-N
XLogP3.37
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc2c(Nc3cc([C@@H]4CC[C@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)nccn2n1.
What is the InChIKey of [(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?
The InChIKey is ROUYDNFWRWKJAK-IONPLVHKSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-11-6-15-19(23-4-5-29(15)28-11)24-17-7-14(26-27-17)13-2-3-16(18(13)22)31-20(30)25-21-8-12(9-21)10-21/h4-7,12-13,16,18H,2-3,8-10H2,1H3,(H,25,30)(H2,23,24,26,27)/t12?,13-,16-,18-,21?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 425.47 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170118794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).