[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate

C20H22F2N4O4 — CID 68520439

IUPAC[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(F)cc1F)OC1CC(c2cc(NC(=O)[C@H]3CCCO3)n[nH]2)C1
InChIInChI=1S/C20H22F2N4O4/c21-13-4-3-11(15(22)8-13)10-23-20(28)30-14-6-12(7-14)16-9-18(26-25-16)24-19(27)17-2-1-5-29-17/h3-4,8-9,12,14,17H,1-2,5-7,10H2,(H,23,28)(H2,24,25,26,27)/t12?,14?,17-/m1/s1
InChIKeyTWJAYCOWWPXBAV-MKTAYPAQSA-N
MW420.42 g/mol
LogP2.98
Rot. Bonds6

About [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate

[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate (PubChem CID 68520439) has the molecular formula C20H22F2N4O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate
PubChem CID68520439
Molecular FormulaC20H22F2N4O4
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(F)cc1F)OC1CC(c2cc(NC(=O)[C@H]3CCCO3)n[nH]2)C1
InChIInChI=1S/C20H22F2N4O4/c21-13-4-3-11(15(22)8-13)10-23-20(28)30-14-6-12(7-14)16-9-18(26-25-16)24-19(27)17-2-1-5-29-17/h3-4,8-9,12,14,17H,1-2,5-7,10H2,(H,23,28)(H2,24,25,26,27)/t12?,14?,17-/m1/s1
InChIKeyTWJAYCOWWPXBAV-MKTAYPAQSA-N
XLogP2.98
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,3S)-3-[3-[(2-phenylacetyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 168296883
(2S)-N-[5-(2-phenylethyl)-1H-pyrazol-3-yl]oxolane-2-carboxamide
CID 95635351
[3-[3-[(1-methylcyclohexanecarbonyl)amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
CID 11236187
[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-fluorophenyl)methyl]carbamate
CID 11292559
[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
CID 11304796
[3-[3-(2-methylpropanoylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[(2,6-difluorophenyl)methyl]carbamate
CID 11440749
[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[(2-fluorophenyl)methyl]carbamate
CID 68519422
[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate
CID 68520445
[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
CID 68520798
[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[[2-(trifluoromethyl)phenyl]methyl]carbamate
CID 68520801
[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate
CID 68521619
[3-[3-(oxolane-2-carbonylamino)-1H-pyrazol-5-yl]cyclobutyl] N-[(2-chloro-6-fluorophenyl)methyl]carbamate
CID 68521625

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate?
The IUPAC name of [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate (CID 68520439) is [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate.
What is the SMILES notation for [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate?
The canonical SMILES for [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate is O=C(NCc1ccc(F)cc1F)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-[(2,4-difluorophenyl)methyl]carbamate?
The InChIKey is TWJAYCOWWPXBAV-MKTAYPAQSA-N. The full InChI is InChI=1S/C20H22F2N4O4/c21-13-4-3-11(15(22)8-13)10-23-20(28)30-14-6-12(7-14)16-9-18(26-25-16)24-19(27)17-2-1-5-29-17/h3-4,8-9,12,14,17H,1-2,5-7,10H2,(H,23,28)(H2,24,25,26,27)/t12?,14?,17-/m1/s1.
What are the key properties of [3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate?
[3-[3-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrazol-5-yl]cyclobutyl] N-[(2,4-difluorophenyl)methyl]carbamate has a molecular weight of 420.42 g/mol, XLogP of 2.98, 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-[(2,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 68520439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).