(4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide

C22H21F4N5O3 — CID 167170689

IUPAC(4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
SMILESC[C@@H](NC(=O)N1C[C@H](N2CCOCC2=O)C(c2ccc(F)cc2)=N1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H21F4N5O3/c1-13(15-4-7-18(27-10-15)22(24,25)26)28-21(33)31-11-17(30-8-9-34-12-19(30)32)20(29-31)14-2-5-16(23)6-3-14/h2-7,10,13,17H,8-9,11-12H2,1H3,(H,28,33)/t13-,17+/m1/s1
InChIKeyLYRRVPFGUYWVGP-DYVFJYSZSA-N
MW479.43 g/mol
LogP2.96
Rot. Bonds4

About (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide

(4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 167170689) has the molecular formula C22H21F4N5O3 and a molecular weight of 479.43 g/mol. Its IUPAC name is (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID167170689
Molecular FormulaC22H21F4N5O3
Molecular Weight479.43 g/mol
Exact Mass479.16
IUPAC Name(4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
SMILESC[C@@H](NC(=O)N1C[C@H](N2CCOCC2=O)C(c2ccc(F)cc2)=N1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C22H21F4N5O3/c1-13(15-4-7-18(27-10-15)22(24,25)26)28-21(33)31-11-17(30-8-9-34-12-19(30)32)20(29-31)14-2-5-16(23)6-3-14/h2-7,10,13,17H,8-9,11-12H2,1H3,(H,28,33)/t13-,17+/m1/s1
InChIKeyLYRRVPFGUYWVGP-DYVFJYSZSA-N
XLogP2.96
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide (CID 167170689) is (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide is C[C@@H](NC(=O)N1C[C@H](N2CCOCC2=O)C(c2ccc(F)cc2)=N1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LYRRVPFGUYWVGP-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H21F4N5O3/c1-13(15-4-7-18(27-10-15)22(24,25)26)28-21(33)31-11-17(30-8-9-34-12-19(30)32)20(29-31)14-2-5-16(23)6-3-14/h2-7,10,13,17H,8-9,11-12H2,1H3,(H,28,33)/t13-,17+/m1/s1.
What are the key properties of (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide?
(4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 479.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-fluorophenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 167170689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).