[(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C19H23F2N7O2 — CID 167293747

IUPAC[(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3nccn4nc(C(F)F)cc34)n[nH]2)C1
InChIInChI=1S/C19H23F2N7O2/c1-10(2)23-19(29)30-12-4-3-11(7-12)13-9-16(26-25-13)24-18-15-8-14(17(20)21)27-28(15)6-5-22-18/h5-6,8-12,17H,3-4,7H2,1-2H3,(H,23,29)(H2,22,24,25,26)/t11-,12+/m0/s1
InChIKeyGZAWXHWQWDNBGB-NWDGAFQWSA-N
MW419.44 g/mol
LogP3.90
Rot. Bonds6

About [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

[(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 167293747) has the molecular formula C19H23F2N7O2 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID167293747
Molecular FormulaC19H23F2N7O2
Molecular Weight419.44 g/mol
Exact Mass419.19
IUPAC Name[(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3nccn4nc(C(F)F)cc34)n[nH]2)C1
InChIInChI=1S/C19H23F2N7O2/c1-10(2)23-19(29)30-12-4-3-11(7-12)13-9-16(26-25-13)24-18-15-8-14(17(20)21)27-28(15)6-5-22-18/h5-6,8-12,17H,3-4,7H2,1-2H3,(H,23,29)(H2,22,24,25,26)/t11-,12+/m0/s1
InChIKeyGZAWXHWQWDNBGB-NWDGAFQWSA-N
XLogP3.90
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 167293747) is [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(Nc3nccn4nc(C(F)F)cc34)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is GZAWXHWQWDNBGB-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H23F2N7O2/c1-10(2)23-19(29)30-12-4-3-11(7-12)13-9-16(26-25-13)24-18-15-8-14(17(20)21)27-28(15)6-5-22-18/h5-6,8-12,17H,3-4,7H2,1-2H3,(H,23,29)(H2,22,24,25,26)/t11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
[(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 419.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(difluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 167293747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).