2-(4-fluorophenyl)-N-[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]phenyl]acetamide

C33H29FN6O4 — CID 126513547

IUPAC2-(4-fluorophenyl)-N-[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]phenyl]acetamide
SMILESCOc1cc(C(=O)N2C[C@@H]3CC2CO3)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H29FN6O4/c1-43-29-15-22(32(42)39-18-27-16-26(39)19-44-27)6-12-28(29)36-33-37-30-13-7-23(17-40(30)38-33)21-4-10-25(11-5-21)35-31(41)14-20-2-8-24(34)9-3-20/h2-13,15,17,26-27H,14,16,18-19H2,1H3,(H,35,41)(H,36,38)/t26?,27-/m0/s1
InChIKeyMQBHZDRPUSJFLC-GEVKEYJPSA-N
MW592.63 g/mol
LogP5.08
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[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]phenyl]acetamide

2-(4-fluorophenyl)-N-[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]phenyl]acetamide (PubChem CID 126513547) has the molecular formula C33H29FN6O4 and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[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]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[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]phenyl]acetamide
PubChem CID126513547
Molecular FormulaC33H29FN6O4
Molecular Weight592.63 g/mol
Exact Mass592.22
IUPAC Name2-(4-fluorophenyl)-N-[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]phenyl]acetamide
SMILESCOc1cc(C(=O)N2C[C@@H]3CC2CO3)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C33H29FN6O4/c1-43-29-15-22(32(42)39-18-27-16-26(39)19-44-27)6-12-28(29)36-33-37-30-13-7-23(17-40(30)38-33)21-4-10-25(11-5-21)35-31(41)14-20-2-8-24(34)9-3-20/h2-13,15,17,26-27H,14,16,18-19H2,1H3,(H,35,41)(H,36,38)/t26?,27-/m0/s1
InChIKeyMQBHZDRPUSJFLC-GEVKEYJPSA-N
XLogP5.08
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-[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]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[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]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[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]phenyl]acetamide (CID 126513547) is 2-(4-fluorophenyl)-N-[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]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[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]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[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]phenyl]acetamide is COc1cc(C(=O)N2C[C@@H]3CC2CO3)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[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]phenyl]acetamide?
The InChIKey is MQBHZDRPUSJFLC-GEVKEYJPSA-N. The full InChI is InChI=1S/C33H29FN6O4/c1-43-29-15-22(32(42)39-18-27-16-26(39)19-44-27)6-12-28(29)36-33-37-30-13-7-23(17-40(30)38-33)21-4-10-25(11-5-21)35-31(41)14-20-2-8-24(34)9-3-20/h2-13,15,17,26-27H,14,16,18-19H2,1H3,(H,35,41)(H,36,38)/t26?,27-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[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]phenyl]acetamide?
2-(4-fluorophenyl)-N-[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]phenyl]acetamide has a molecular weight of 592.63 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[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]phenyl]acetamide is sourced from PubChem (CID 126513547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).