N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

C22H22ClFN6O3 — CID 52919829

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2F)n1)NC(=O)c1cc(CN2CCOCC2)on1
InChIInChI=1S/C22H22ClFN6O3/c1-14(26-22(31)19-10-16(33-28-19)13-29-6-8-32-9-7-29)12-30-5-4-18(27-30)17-3-2-15(11-25)20(23)21(17)24/h2-5,10,14H,6-9,12-13H2,1H3,(H,26,31)/t14-/m0/s1
InChIKeyXFKPNLVXTQWYSC-AWEZNQCLSA-N
MW472.91 g/mol
LogP2.85
Rot. Bonds7

About N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 52919829) has the molecular formula C22H22ClFN6O3 and a molecular weight of 472.91 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID52919829
Molecular FormulaC22H22ClFN6O3
Molecular Weight472.91 g/mol
Exact Mass472.14
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2F)n1)NC(=O)c1cc(CN2CCOCC2)on1
InChIInChI=1S/C22H22ClFN6O3/c1-14(26-22(31)19-10-16(33-28-19)13-29-6-8-32-9-7-29)12-30-5-4-18(27-30)17-3-2-15(11-25)20(23)21(17)24/h2-5,10,14H,6-9,12-13H2,1H3,(H,26,31)/t14-/m0/s1
InChIKeyXFKPNLVXTQWYSC-AWEZNQCLSA-N
XLogP2.85
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide (CID 52919829) is N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2F)n1)NC(=O)c1cc(CN2CCOCC2)on1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is XFKPNLVXTQWYSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22ClFN6O3/c1-14(26-22(31)19-10-16(33-28-19)13-29-6-8-32-9-7-29)12-30-5-4-18(27-30)17-3-2-15(11-25)20(23)21(17)24/h2-5,10,14H,6-9,12-13H2,1H3,(H,26,31)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 472.91 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyano-2-fluorophenyl)pyrazol-1-yl]propan-2-yl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 52919829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).