4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide

C31H26F4N6O3 — CID 71599721

IUPAC4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(C(=O)NCC(F)(F)F)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H26F4N6O3/c1-18(19-3-9-23(32)10-4-19)28(42)37-24-11-5-20(6-12-24)22-8-14-27-39-30(40-41(27)16-22)38-25-13-7-21(15-26(25)44-2)29(43)36-17-31(33,34)35/h3-16,18H,17H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/t18-/m1/s1
InChIKeyXNFVSVYKPFFTFT-GOSISDBHSA-N
MW606.58 g/mol
LogP6.32
Rot. Bonds9

About 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide

4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 71599721) has the molecular formula C31H26F4N6O3 and a molecular weight of 606.58 g/mol. Its IUPAC name is 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID71599721
Molecular FormulaC31H26F4N6O3
Molecular Weight606.58 g/mol
Exact Mass606.20
IUPAC Name4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(C(=O)NCC(F)(F)F)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H26F4N6O3/c1-18(19-3-9-23(32)10-4-19)28(42)37-24-11-5-20(6-12-24)22-8-14-27-39-30(40-41(27)16-22)38-25-13-7-21(15-26(25)44-2)29(43)36-17-31(33,34)35/h3-16,18H,17H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/t18-/m1/s1
InChIKeyXNFVSVYKPFFTFT-GOSISDBHSA-N
XLogP6.32
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide (CID 71599721) is 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(C(=O)NCC(F)(F)F)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is XNFVSVYKPFFTFT-GOSISDBHSA-N. The full InChI is InChI=1S/C31H26F4N6O3/c1-18(19-3-9-23(32)10-4-19)28(42)37-24-11-5-20(6-12-24)22-8-14-27-39-30(40-41(27)16-22)38-25-13-7-21(15-26(25)44-2)29(43)36-17-31(33,34)35/h3-16,18H,17H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/t18-/m1/s1.
What are the key properties of 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide?
4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 606.58 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[[(2R)-2-(4-fluorophenyl)propanoyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 71599721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).