[3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate

C18H25FN6O3 — CID 155025594

IUPAC[3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
SMILESC[C@@H](CF)NC(=O)OC1CCC(c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C18H25FN6O3/c1-11(8-19)21-18(27)28-14-4-3-13(6-14)15-7-16(24-23-15)22-17(26)5-12-9-20-25(2)10-12/h7,9-11,13-14H,3-6,8H2,1-2H3,(H,21,27)(H2,22,23,24,26)/t11-,13?,14?/m0/s1
InChIKeyLOLMVYPDLJUWRN-XGNXJENSSA-N
MW392.44 g/mol
LogP2.04
Rot. Bonds7

About [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate

[3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate (PubChem CID 155025594) has the molecular formula C18H25FN6O3 and a molecular weight of 392.44 g/mol. Its IUPAC name is [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate.

Molecular Properties

Compound Name[3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
PubChem CID155025594
Molecular FormulaC18H25FN6O3
Molecular Weight392.44 g/mol
Exact Mass392.20
IUPAC Name[3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate
SMILESC[C@@H](CF)NC(=O)OC1CCC(c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C18H25FN6O3/c1-11(8-19)21-18(27)28-14-4-3-13(6-14)15-7-16(24-23-15)22-17(26)5-12-9-20-25(2)10-12/h7,9-11,13-14H,3-6,8H2,1-2H3,(H,21,27)(H2,22,23,24,26)/t11-,13?,14?/m0/s1
InChIKeyLOLMVYPDLJUWRN-XGNXJENSSA-N
XLogP2.04
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate?
The IUPAC name of [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate (CID 155025594) is [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate.
What is the SMILES notation for [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate?
The canonical SMILES for [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate is C[C@@H](CF)NC(=O)OC1CCC(c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1.
What is the InChIKey of [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate?
The InChIKey is LOLMVYPDLJUWRN-XGNXJENSSA-N. The full InChI is InChI=1S/C18H25FN6O3/c1-11(8-19)21-18(27)28-14-4-3-13(6-14)15-7-16(24-23-15)22-17(26)5-12-9-20-25(2)10-12/h7,9-11,13-14H,3-6,8H2,1-2H3,(H,21,27)(H2,22,23,24,26)/t11-,13?,14?/m0/s1.
What are the key properties of [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate?
[3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate has a molecular weight of 392.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-fluoropropan-2-yl]carbamate is sourced from PubChem (CID 155025594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).