[(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C26H24FN9O2 — CID 169140916

IUPAC[(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESN#Cc1cn2c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)ncc(-c3cccnc3)c2n1
InChIInChI=1S/C26H24FN9O2/c27-22-17(3-4-20(22)38-25(37)33-26-7-14(8-26)9-26)19-6-21(35-34-19)32-24-30-12-18(15-2-1-5-29-11-15)23-31-16(10-28)13-36(23)24/h1-2,5-6,11-14,17,20,22H,3-4,7-9H2,(H,33,37)(H2,30,32,34,35)/t14?,17-,20-,22+,26?/m1/s1
InChIKeyLDKLEFFDYZNRQW-CWQDTYKFSA-N
MW513.54 g/mol
LogP3.99
Rot. Bonds6

About [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169140916) has the molecular formula C26H24FN9O2 and a molecular weight of 513.54 g/mol. Its IUPAC name is [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169140916
Molecular FormulaC26H24FN9O2
Molecular Weight513.54 g/mol
Exact Mass513.20
IUPAC Name[(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESN#Cc1cn2c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)ncc(-c3cccnc3)c2n1
InChIInChI=1S/C26H24FN9O2/c27-22-17(3-4-20(22)38-25(37)33-26-7-14(8-26)9-26)19-6-21(35-34-19)32-24-30-12-18(15-2-1-5-29-11-15)23-31-16(10-28)13-36(23)24/h1-2,5-6,11-14,17,20,22H,3-4,7-9H2,(H,33,37)(H2,30,32,34,35)/t14?,17-,20-,22+,26?/m1/s1
InChIKeyLDKLEFFDYZNRQW-CWQDTYKFSA-N
XLogP3.99
TPSA145.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169140916) is [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.
What is the SMILES notation for [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is N#Cc1cn2c(Nc3cc([C@H]4CC[C@@H](OC(=O)NC56CC(C5)C6)[C@H]4F)[nH]n3)ncc(-c3cccnc3)c2n1.
What is the InChIKey of [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is LDKLEFFDYZNRQW-CWQDTYKFSA-N. The full InChI is InChI=1S/C26H24FN9O2/c27-22-17(3-4-20(22)38-25(37)33-26-7-14(8-26)9-26)19-6-21(35-34-19)32-24-30-12-18(15-2-1-5-29-11-15)23-31-16(10-28)13-36(23)24/h1-2,5-6,11-14,17,20,22H,3-4,7-9H2,(H,33,37)(H2,30,32,34,35)/t14?,17-,20-,22+,26?/m1/s1.
What are the key properties of [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 513.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R)-3-[3-[(2-cyano-8-pyridin-3-ylimidazo[1,2-c]pyrimidin-5-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169140916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).