N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide

C33H29FN6O4 — CID 126513598

IUPACN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(C(=O)N2C[C@@H]3CC2CO3)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H29FN6O4/c1-43-29-14-23(32(42)39-18-27-15-26(39)19-44-27)8-12-28(29)36-33-37-30-13-9-24(17-40(30)38-33)21-4-6-22(7-5-21)31(41)35-16-20-2-10-25(34)11-3-20/h2-14,17,26-27H,15-16,18-19H2,1H3,(H,35,41)(H,36,38)/t26?,27-/m0/s1
InChIKeyHVRFSWACWHBXOL-GEVKEYJPSA-N
MW592.63 g/mol
LogP4.83
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide

N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (PubChem CID 126513598) has the molecular formula C33H29FN6O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
PubChem CID126513598
Molecular FormulaC33H29FN6O4
Molecular Weight592.63 g/mol
Exact Mass592.22
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
SMILESCOc1cc(C(=O)N2C[C@@H]3CC2CO3)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H29FN6O4/c1-43-29-14-23(32(42)39-18-27-15-26(39)19-44-27)8-12-28(29)36-33-37-30-13-9-24(17-40(30)38-33)21-4-6-22(7-5-21)31(41)35-16-20-2-10-25(34)11-3-20/h2-14,17,26-27H,15-16,18-19H2,1H3,(H,35,41)(H,36,38)/t26?,27-/m0/s1
InChIKeyHVRFSWACWHBXOL-GEVKEYJPSA-N
XLogP4.83
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide (CID 126513598) is N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is COc1cc(C(=O)N2C[C@@H]3CC2CO3)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
The InChIKey is HVRFSWACWHBXOL-GEVKEYJPSA-N. The full InChI is InChI=1S/C33H29FN6O4/c1-43-29-14-23(32(42)39-18-27-15-26(39)19-44-27)8-12-28(29)36-33-37-30-13-9-24(17-40(30)38-33)21-4-6-22(7-5-21)31(41)35-16-20-2-10-25(34)11-3-20/h2-14,17,26-27H,15-16,18-19H2,1H3,(H,35,41)(H,36,38)/t26?,27-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide?
N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide has a molecular weight of 592.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[2-[2-methoxy-4-[(1S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide is sourced from PubChem (CID 126513598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).