N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H22F3N5O2S — CID 118385140

IUPACN-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)[C@H](C)O2)c1NC(=O)c1csc(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H22F3N5O2S/c1-9-18(19(29-28-9)15-7-6-13(25)17(24)10(2)31-15)27-20(30)14-8-32-21(26-14)16-11(22)4-3-5-12(16)23/h3-5,8,10,13,15,17H,6-7,25H2,1-2H3,(H,27,30)(H,28,29)/t10-,13+,15-,17+/m0/s1
InChIKeyHESYHFIFOXOMQA-BAOHVBCXSA-N
MW465.50 g/mol
LogP4.28
Rot. Bonds4

About N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 118385140) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID118385140
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)[C@H](C)O2)c1NC(=O)c1csc(-c2c(F)cccc2F)n1
InChIInChI=1S/C21H22F3N5O2S/c1-9-18(19(29-28-9)15-7-6-13(25)17(24)10(2)31-15)27-20(30)14-8-32-21(26-14)16-11(22)4-3-5-12(16)23/h3-5,8,10,13,15,17H,6-7,25H2,1-2H3,(H,27,30)(H,28,29)/t10-,13+,15-,17+/m0/s1
InChIKeyHESYHFIFOXOMQA-BAOHVBCXSA-N
XLogP4.28
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2-fluoro-6-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 136934024
N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 118385164
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-[4-[(1R,3R,4S,5S)-3-amino-4-fluoro-5-methylcyclohexyl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 59455739
N-[4-(3-amino-4-fluoro-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 67500033
5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 118270674
2-[5-[(2R,5S,6R)-5-amino-6-fluorooxepan-2-yl]-1H-pyrazol-4-yl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 147064321
2-(2,6-difluorophenyl)-N-pyridin-2-yl-1,3-thiazole-4-carboxamide
CID 90286724
2-(2,6-difluorophenyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide;(4R)-oxepan-4-amine;oxolane
CID 144595150
2-(2,6-difluorophenyl)-N-[[(3S)-piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 167772025
2-(2,6-difluorophenyl)-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 126782991
N-[3-(4-aminopiperidine-1-carbonyl)-4-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 177371019

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 118385140) is N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)[C@H](C)O2)c1NC(=O)c1csc(-c2c(F)cccc2F)n1.
What is the InChIKey of N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HESYHFIFOXOMQA-BAOHVBCXSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-9-18(19(29-28-9)15-7-6-13(25)17(24)10(2)31-15)27-20(30)14-8-32-21(26-14)16-11(22)4-3-5-12(16)23/h3-5,8,10,13,15,17H,6-7,25H2,1-2H3,(H,27,30)(H,28,29)/t10-,13+,15-,17+/m0/s1.
What are the key properties of N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,5R,6S,7S)-5-amino-6-fluoro-7-methyloxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118385140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).