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

C22H24F3N7OS — CID 123691125

IUPAC5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CCC(N)CC(F)C1
InChIInChI=1S/C22H24F3N7OS/c23-11-8-12(26)6-7-31(10-11)22-16(9-28-32(22)13-4-5-13)29-20(33)18-19(27)34-21(30-18)17-14(24)2-1-3-15(17)25/h1-3,9,11-13H,4-8,10,26-27H2,(H,29,33)
InChIKeyIYGCQFBKHVINBY-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.72
Rot. Bonds5

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

5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 123691125) has the molecular formula C22H24F3N7OS and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID123691125
Molecular FormulaC22H24F3N7OS
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(C2CC2)c1N1CCC(N)CC(F)C1
InChIInChI=1S/C22H24F3N7OS/c23-11-8-12(26)6-7-31(10-11)22-16(9-28-32(22)13-4-5-13)29-20(33)18-19(27)34-21(30-18)17-14(24)2-1-3-15(17)25/h1-3,9,11-13H,4-8,10,26-27H2,(H,29,33)
InChIKeyIYGCQFBKHVINBY-UHFFFAOYSA-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-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86680113
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-(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-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482603
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-(4-amino-5-fluoroazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 76794440
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-[(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-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-N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 67499805

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 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) is 5-amino-N-[5-(5-amino-3-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-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-(5-amino-3-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)c1N1CCC(N)CC(F)C1.
What is the InChIKey of 5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IYGCQFBKHVINBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7OS/c23-11-8-12(26)6-7-31(10-11)22-16(9-28-32(22)13-4-5-13)29-20(33)18-19(27)34-21(30-18)17-14(24)2-1-3-15(17)25/h1-3,9,11-13H,4-8,10,26-27H2,(H,29,33).
What are the key properties of 5-amino-N-[5-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-(5-amino-3-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-(5-amino-3-fluoroazepan-1-yl)-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123691125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).