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

C20H21F2N5O3S — CID 136934024

IUPACN-[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
SMILESCc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)CO2)c1NC(=O)c1csc(-c2c(O)cccc2F)n1
InChIInChI=1S/C20H21F2N5O3S/c1-9-17(18(27-26-9)15-6-5-12(23)11(22)7-30-15)25-19(29)13-8-31-20(24-13)16-10(21)3-2-4-14(16)28/h2-4,8,11-12,15,28H,5-7,23H2,1H3,(H,25,29)(H,26,27)/t11-,12-,15+/m1/s1
InChIKeyXKSAKDVFHXRWRZ-JMSVASOKSA-N
MW449.48 g/mol
LogP3.46
Rot. Bonds4

About 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

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 (PubChem CID 136934024) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID136934024
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC NameN-[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
SMILESCc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)CO2)c1NC(=O)c1csc(-c2c(O)cccc2F)n1
InChIInChI=1S/C20H21F2N5O3S/c1-9-17(18(27-26-9)15-6-5-12(23)11(22)7-30-15)25-19(29)13-8-31-20(24-13)16-10(21)3-2-4-14(16)28/h2-4,8,11-12,15,28H,5-7,23H2,1H3,(H,25,29)(H,26,27)/t11-,12-,15+/m1/s1
InChIKeyXKSAKDVFHXRWRZ-JMSVASOKSA-N
XLogP3.46
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-4-yl]-2-(1H-pyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 90072520
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
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
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
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,3-thiazole-4-carboxamide
CID 118385175
N-[1-cyclopropyl-5-[(2R,6R)-6-fluorooxepan-2-yl]pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 144923525
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(5-chloro-2-fluoro-4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 118385176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)CO2)c1NC(=O)c1csc(-c2c(O)cccc2F)n1.
What is the InChIKey of 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?
The InChIKey is XKSAKDVFHXRWRZ-JMSVASOKSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-9-17(18(27-26-9)15-6-5-12(23)11(22)7-30-15)25-19(29)13-8-31-20(24-13)16-10(21)3-2-4-14(16)28/h2-4,8,11-12,15,28H,5-7,23H2,1H3,(H,25,29)(H,26,27)/t11-,12-,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 449.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136934024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).