[(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

C22H23FN8O4 — CID 169143339

IUPAC[(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCOCc1cn2c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC56CC(C5)C6)[C@@H]4F)[nH]n3)ncc(C#N)c2n1
InChIInChI=1S/C22H23FN8O4/c1-33-9-13-8-31-19(26-13)12(6-24)7-25-20(31)27-16-2-14(29-30-16)18-17(23)15(10-34-18)35-21(32)28-22-3-11(4-22)5-22/h2,7-8,11,15,17-18H,3-5,9-10H2,1H3,(H,28,32)(H2,25,27,29,30)/t11?,15-,17-,18-,22?/m0/s1
InChIKeyRXFPNBCLZIKGQT-KDCWGIMVSA-N
MW482.48 g/mol
LogP2.27
Rot. Bonds7

About [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate

[(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (PubChem CID 169143339) has the molecular formula C22H23FN8O4 and a molecular weight of 482.48 g/mol. Its IUPAC name is [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate.

Molecular Properties

Compound Name[(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
PubChem CID169143339
Molecular FormulaC22H23FN8O4
Molecular Weight482.48 g/mol
Exact Mass482.18
IUPAC Name[(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
SMILESCOCc1cn2c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC56CC(C5)C6)[C@@H]4F)[nH]n3)ncc(C#N)c2n1
InChIInChI=1S/C22H23FN8O4/c1-33-9-13-8-31-19(26-13)12(6-24)7-25-20(31)27-16-2-14(29-30-16)18-17(23)15(10-34-18)35-21(32)28-22-3-11(4-22)5-22/h2,7-8,11,15,17-18H,3-5,9-10H2,1H3,(H,28,32)(H2,25,27,29,30)/t11?,15-,17-,18-,22?/m0/s1
InChIKeyRXFPNBCLZIKGQT-KDCWGIMVSA-N
XLogP2.27
TPSA151.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The IUPAC name of [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate (CID 169143339) is [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-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,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The canonical SMILES for [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is COCc1cn2c(Nc3cc([C@@H]4OC[C@H](OC(=O)NC56CC(C5)C6)[C@@H]4F)[nH]n3)ncc(C#N)c2n1.
What is the InChIKey of [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
The InChIKey is RXFPNBCLZIKGQT-KDCWGIMVSA-N. The full InChI is InChI=1S/C22H23FN8O4/c1-33-9-13-8-31-19(26-13)12(6-24)7-25-20(31)27-16-2-14(29-30-16)18-17(23)15(10-34-18)35-21(32)28-22-3-11(4-22)5-22/h2,7-8,11,15,17-18H,3-5,9-10H2,1H3,(H,28,32)(H2,25,27,29,30)/t11?,15-,17-,18-,22?/m0/s1.
What are the key properties of [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate?
[(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate has a molecular weight of 482.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-5-[3-[[8-cyano-2-(methoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-4-fluorooxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate is sourced from PubChem (CID 169143339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).