[(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

C19H21ClFN7O2 — CID 170116717

IUPAC[(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4nccn5ncc(Cl)c45)n[nH]3)[C@@H]2F)CC1
InChIInChI=1S/C19H21ClFN7O2/c1-19(4-5-19)25-18(29)30-13-3-2-10(15(13)21)12-8-14(27-26-12)24-17-16-11(20)9-23-28(16)7-6-22-17/h6-10,13,15H,2-5H2,1H3,(H,25,29)(H2,22,24,26,27)/t10-,13-,15-/m0/s1
InChIKeyDWEKKVMGAMEHMR-XEGUGMAKSA-N
MW433.88 g/mol
LogP3.71
Rot. Bonds5

About [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate

[(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 170116717) has the molecular formula C19H21ClFN7O2 and a molecular weight of 433.88 g/mol. Its IUPAC name is [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

Compound Name[(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
PubChem CID170116717
Molecular FormulaC19H21ClFN7O2
Molecular Weight433.88 g/mol
Exact Mass433.14
IUPAC Name[(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate
SMILESCC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4nccn5ncc(Cl)c45)n[nH]3)[C@@H]2F)CC1
InChIInChI=1S/C19H21ClFN7O2/c1-19(4-5-19)25-18(29)30-13-3-2-10(15(13)21)12-8-14(27-26-12)24-17-16-11(20)9-23-28(16)7-6-22-17/h6-10,13,15H,2-5H2,1H3,(H,25,29)(H2,22,24,26,27)/t10-,13-,15-/m0/s1
InChIKeyDWEKKVMGAMEHMR-XEGUGMAKSA-N
XLogP3.71
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The IUPAC name of [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 170116717) is [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate.
What is the SMILES notation for [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The canonical SMILES for [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is CC1(NC(=O)O[C@H]2CC[C@@H](c3cc(Nc4nccn5ncc(Cl)c45)n[nH]3)[C@@H]2F)CC1.
What is the InChIKey of [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
The InChIKey is DWEKKVMGAMEHMR-XEGUGMAKSA-N. The full InChI is InChI=1S/C19H21ClFN7O2/c1-19(4-5-19)25-18(29)30-13-3-2-10(15(13)21)12-8-14(27-26-12)24-17-16-11(20)9-23-28(16)7-6-22-17/h6-10,13,15H,2-5H2,1H3,(H,25,29)(H2,22,24,26,27)/t10-,13-,15-/m0/s1.
What are the key properties of [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate?
[(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 433.88 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-3-[3-[(3-chloropyrazolo[1,5-a]pyrazin-4-yl)amino]-1H-pyrazol-5-yl]-2-fluorocyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 170116717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).