5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C22H24F3N7OS — CID 86680113

IUPAC5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CC[C@H](N)[C@@H](F)CC1
InChIInChI=1S/C22H24F3N7OS/c23-12-6-8-31(9-7-15(12)26)22-16(10-28-32(22)11-4-5-11)29-20(33)18-19(27)34-21(30-18)17-13(24)2-1-3-14(17)25/h1-3,10-12,15H,4-9,26-27H2,(H,29,33)/t12-,15-/m0/s1
InChIKeyDWFYJMOZOIHKDS-WFASDCNBSA-N
MW491.54 g/mol
LogP3.72
Rot. Bonds5

About 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86680113) has the molecular formula C22H24F3N7OS and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86680113
Molecular FormulaC22H24F3N7OS
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CC[C@H](N)[C@@H](F)CC1
InChIInChI=1S/C22H24F3N7OS/c23-12-6-8-31(9-7-15(12)26)22-16(10-28-32(22)11-4-5-11)29-20(33)18-19(27)34-21(30-18)17-13(24)2-1-3-14(17)25/h1-3,10-12,15H,4-9,26-27H2,(H,29,33)/t12-,15-/m0/s1
InChIKeyDWFYJMOZOIHKDS-WFASDCNBSA-N
XLogP3.72
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-N-[5-(4-amino-5-fluoroazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 76794440
5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 71539970
5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123691125
5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-N-[5-(4-aminoazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 67437382
5-amino-2-(2,6-difluorophenyl)-N-[5-(3-fluoropyrrolidin-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 67437258
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S)-3-fluoropyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58464735
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482603
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluoro-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 71539404
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58465084
5-amino-N-[5-[(3R)-3-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482781
5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072677

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 86680113) is 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CC[C@H](N)[C@@H](F)CC1.
What is the InChIKey of 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DWFYJMOZOIHKDS-WFASDCNBSA-N. The full InChI is InChI=1S/C22H24F3N7OS/c23-12-6-8-31(9-7-15(12)26)22-16(10-28-32(22)11-4-5-11)29-20(33)18-19(27)34-21(30-18)17-13(24)2-1-3-14(17)25/h1-3,10-12,15H,4-9,26-27H2,(H,29,33)/t12-,15-/m0/s1.
What are the key properties of 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86680113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).