N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide

C20H23FN6O2S — CID 73438524

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccnc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1
InChIInChI=1S/C20H23FN6O2S/c1-11-4-3-7-23-17(11)20-26-15(10-30-20)19(28)25-14-8-24-27(2)18(14)16-6-5-13(22)12(21)9-29-16/h3-4,7-8,10,12-13,16H,5-6,9,22H2,1-2H3,(H,25,28)/t12-,13-,16+/m1/s1
InChIKeyJSSRFUWMHKOBOZ-IOASZLSFSA-N
MW430.51 g/mol
LogP3.02
Rot. Bonds4

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 73438524) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID73438524
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCc1cccnc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1
InChIInChI=1S/C20H23FN6O2S/c1-11-4-3-7-23-17(11)20-26-15(10-30-20)19(28)25-14-8-24-27(2)18(14)16-6-5-13(22)12(21)9-29-16/h3-4,7-8,10,12-13,16H,5-6,9,22H2,1-2H3,(H,25,28)/t12-,13-,16+/m1/s1
InChIKeyJSSRFUWMHKOBOZ-IOASZLSFSA-N
XLogP3.02
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

5-amino-N-[5-[(1S,4S,5S)-4-amino-8-oxabicyclo[3.2.1]octan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713879
5-amino-N-[5-[(1R,4R,5R)-4-amino-8-oxabicyclo[3.2.1]octan-1-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072314
5-amino-N-[5-[(2S,4R,5R)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072384
N-[5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072542
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(2R)-oxolan-2-yl]phenyl]-1,3-thiazole-4-carboxamide
CID 90073003
US9617282, Example 47
CID 118641177
10-(2-Morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 118719446
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 73437695
5-amino-N-[5-(6-amino-4,4-difluoro-oxepan-2-yl)-1-methyl-pyrazol-4-yl]-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 73437696
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2-fluoro-5-methylphenyl)thiazole-4-carboxamide
CID 73437700
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(3-fluoropyridin-2-yl)thiazole-4-carboxamide
CID 73437701
N-(5-((2S,5R,6S)-5-amino-6-fluorooxepan-2-yl)-1-methyl-1H-pyrazol-4-yl)-2-(3-fluoropyridin-4-yl)thiazole-4-carboxamide
CID 73437703

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 73438524) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cccnc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JSSRFUWMHKOBOZ-IOASZLSFSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c1-11-4-3-7-23-17(11)20-26-15(10-30-20)19(28)25-14-8-24-27(2)18(14)16-6-5-13(22)12(21)9-29-16/h3-4,7-8,10,12-13,16H,5-6,9,22H2,1-2H3,(H,25,28)/t12-,13-,16+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73438524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).