[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate

C20H22ClFN4O4 — CID 68521619

IUPAC[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1c(F)cccc1Cl)OC1CC(c2cc(NC(=O)[C@H]3CCCO3)n[nH]2)C1
InChIInChI=1S/C20H22ClFN4O4/c21-14-3-1-4-15(22)13(14)10-23-20(28)30-12-7-11(8-12)16-9-18(26-25-16)24-19(27)17-5-2-6-29-17/h1,3-4,9,11-12,17H,2,5-8,10H2,(H,23,28)(H2,24,25,26,27)/t11?,12?,17-/m1/s1
InChIKeyBZOKYIUKIZYRAH-VCMHEYGDSA-N
MW436.87 g/mol
LogP3.49
Rot. Bonds6

About [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate

[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate (PubChem CID 68521619) has the molecular formula C20H22ClFN4O4 and a molecular weight of 436.87 g/mol. Its IUPAC name is [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate
PubChem CID68521619
Molecular FormulaC20H22ClFN4O4
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate
SMILESO=C(NCc1c(F)cccc1Cl)OC1CC(c2cc(NC(=O)[C@H]3CCCO3)n[nH]2)C1
InChIInChI=1S/C20H22ClFN4O4/c21-14-3-1-4-15(22)13(14)10-23-20(28)30-12-7-11(8-12)16-9-18(26-25-16)24-19(27)17-5-2-6-29-17/h1,3-4,9,11-12,17H,2,5-8,10H2,(H,23,28)(H2,24,25,26,27)/t11?,12?,17-/m1/s1
InChIKeyBZOKYIUKIZYRAH-VCMHEYGDSA-N
XLogP3.49
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate?
The IUPAC name of [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate (CID 68521619) is [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate?
The canonical SMILES for [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate is O=C(NCc1c(F)cccc1Cl)OC1CC(c2cc(NC(=O)[C@H]3CCCO3)n[nH]2)C1.
What is the InChIKey of [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate?
The InChIKey is BZOKYIUKIZYRAH-VCMHEYGDSA-N. The full InChI is InChI=1S/C20H22ClFN4O4/c21-14-3-1-4-15(22)13(14)10-23-20(28)30-12-7-11(8-12)16-9-18(26-25-16)24-19(27)17-5-2-6-29-17/h1,3-4,9,11-12,17H,2,5-8,10H2,(H,23,28)(H2,24,25,26,27)/t11?,12?,17-/m1/s1.
What are the key properties of [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate?
[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate has a molecular weight of 436.87 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 68521619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).