N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H21F3N4O2S — CID 144923525

IUPACN-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnn(C2CC2)c1[C@H]1CCC[C@@H](F)CO1)c1csc(-c2c(F)cccc2F)n1
InChIInChI=1S/C22H21F3N4O2S/c23-12-3-1-6-18(31-10-12)20-16(9-26-29(20)13-7-8-13)27-21(30)17-11-32-22(28-17)19-14(24)4-2-5-15(19)25/h2,4-5,9,11-13,18H,1,3,6-8,10H2,(H,27,30)/t12-,18-/m1/s1
InChIKeyRIZNBYXCQVREFC-KZULUSFZSA-N
MW462.50 g/mol
LogP5.45
Rot. Bonds5

About N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 144923525) has the molecular formula C22H21F3N4O2S and a molecular weight of 462.50 g/mol. Its IUPAC name is N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID144923525
Molecular FormulaC22H21F3N4O2S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC NameN-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnn(C2CC2)c1[C@H]1CCC[C@@H](F)CO1)c1csc(-c2c(F)cccc2F)n1
InChIInChI=1S/C22H21F3N4O2S/c23-12-3-1-6-18(31-10-12)20-16(9-26-29(20)13-7-8-13)27-21(30)17-11-32-22(28-17)19-14(24)4-2-5-15(19)25/h2,4-5,9,11-13,18H,1,3,6-8,10H2,(H,27,30)/t12-,18-/m1/s1
InChIKeyRIZNBYXCQVREFC-KZULUSFZSA-N
XLogP5.45
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86713901
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-3-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 154244464
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(oxolan-3-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 73438360
2-(2,6-difluorophenyl)-N-[4-[(3S)-3-fluoropiperidin-1-yl]-1,2-dihydropyridin-5-yl]-1,3-thiazole-4-carboxamide
CID 118563339
cyclohexanol;2-(2,6-difluorophenyl)-N-(4-oxo-1H-pyridin-3-yl)-1,3-thiazole-4-carboxamide
CID 144524856
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-cyclopropyl-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072761
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 144595114
N-[5-[(3S,4S,5S)-5-amino-4-methoxy-3-methylazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072374
N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 152845077
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 90072520
N-[3-(4-aminopiperidine-1-carbonyl)-4-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 177371019
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[3-(difluoromethyl)-2-fluoro-6-methoxyphenyl]-1,3-thiazole-4-carboxamide
CID 90072362

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 144923525) is N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnn(C2CC2)c1[C@H]1CCC[C@@H](F)CO1)c1csc(-c2c(F)cccc2F)n1.
What is the InChIKey of N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RIZNBYXCQVREFC-KZULUSFZSA-N. The full InChI is InChI=1S/C22H21F3N4O2S/c23-12-3-1-6-18(31-10-12)20-16(9-26-29(20)13-7-8-13)27-21(30)17-11-32-22(28-17)19-14(24)4-2-5-15(19)25/h2,4-5,9,11-13,18H,1,3,6-8,10H2,(H,27,30)/t12-,18-/m1/s1.
What are the key properties of N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 144923525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).