N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide

C35H44FN5O6 — CID 54616360

About N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide

N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide (PubChem CID 54616360) has the molecular formula C35H44FN5O6 and a molecular weight of 649.76 g/mol. Its IUPAC name is N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
• PubChem CID: 54616360
• Molecular Formula: C35H44FN5O6
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.33
• IUPAC Name: N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1
• InChI: InChI=1S/C35H44FN5O6/c1-23-20-41(24(2)22-42)34(44)30-19-29(38-33(43)26-14-16-37-17-15-26)12-13-31(30)47-25(3)7-5-6-18-46-32(23)21-40(4)35(45)39-28-10-8-27(36)9-11-28/h8-17,19,23-25,32,42H,5-7,18,20-22H2,1-4H3,(H,38,43)(H,39,45)/t23-,24-,25-,32-/m1/s1
• InChIKey: QSYPWUCLFLTYDD-MTCUJEMASA-N
• XLogP: 5.43
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide (CID 54616360) is N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide is C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)c3ccncc3)ccc2O1.

What is the InChIKey of N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide?

The InChIKey is QSYPWUCLFLTYDD-MTCUJEMASA-N. The full InChI is InChI=1S/C35H44FN5O6/c1-23-20-41(24(2)22-42)34(44)30-19-29(38-33(43)26-14-16-37-17-15-26)12-13-31(30)47-25(3)7-5-6-18-46-32(23)21-40(4)35(45)39-28-10-8-27(36)9-11-28/h8-17,19,23-25,32,42H,5-7,18,20-22H2,1-4H3,(H,38,43)(H,39,45)/t23-,24-,25-,32-/m1/s1.

What are the key properties of N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide?

N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide has a molecular weight of 649.76 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9S,10R)-9-[[(4-fluorophenyl)carbamoyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide is sourced from PubChem (CID 54616360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).