[(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

C21H22F4N8O3 — CID 169140979

IUPAC[(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ncc(C#N)c4nc(COC(F)(F)F)cn34)n[nH]2)[C@H]1F
InChIInChI=1S/C21H22F4N8O3/c1-10(2)28-20(34)36-15-4-3-13(17(15)22)14-5-16(32-31-14)30-19-27-7-11(6-26)18-29-12(8-33(18)19)9-35-21(23,24)25/h5,7-8,10,13,15,17H,3-4,9H2,1-2H3,(H,28,34)(H2,27,30,31,32)/t13-,15-,17-/m1/s1
InChIKeyFTTAEIAZKIJSBN-FRFSOERESA-N
MW510.45 g/mol
LogP3.82
Rot. Bonds7

About [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate

[(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (PubChem CID 169140979) has the molecular formula C21H22F4N8O3 and a molecular weight of 510.45 g/mol. Its IUPAC name is [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
PubChem CID169140979
Molecular FormulaC21H22F4N8O3
Molecular Weight510.45 g/mol
Exact Mass510.18
IUPAC Name[(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ncc(C#N)c4nc(COC(F)(F)F)cn34)n[nH]2)[C@H]1F
InChIInChI=1S/C21H22F4N8O3/c1-10(2)28-20(34)36-15-4-3-13(17(15)22)14-5-16(32-31-14)30-19-27-7-11(6-26)18-29-12(8-33(18)19)9-35-21(23,24)25/h5,7-8,10,13,15,17H,3-4,9H2,1-2H3,(H,28,34)(H2,27,30,31,32)/t13-,15-,17-/m1/s1
InChIKeyFTTAEIAZKIJSBN-FRFSOERESA-N
XLogP3.82
TPSA142.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate (CID 169140979) is [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3ncc(C#N)c4nc(COC(F)(F)F)cn34)n[nH]2)[C@H]1F.
What is the InChIKey of [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is FTTAEIAZKIJSBN-FRFSOERESA-N. The full InChI is InChI=1S/C21H22F4N8O3/c1-10(2)28-20(34)36-15-4-3-13(17(15)22)14-5-16(32-31-14)30-19-27-7-11(6-26)18-29-12(8-33(18)19)9-35-21(23,24)25/h5,7-8,10,13,15,17H,3-4,9H2,1-2H3,(H,28,34)(H2,27,30,31,32)/t13-,15-,17-/m1/s1.
What are the key properties of [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate?
[(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 510.45 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R)-3-[3-[[8-cyano-2-(trifluoromethoxymethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 169140979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).