N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide

C29H31FN6O4 — CID 138487534

About N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide

N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide (PubChem CID 138487534) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
• PubChem CID: 138487534
• Molecular Formula: C29H31FN6O4
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide
• SMILES: Cc1cc(Oc2ccc(C(=O)NC(C)C(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)C#N)nc2C)c(=O)[nH]n1
• InChI: InChI=1S/C29H31FN6O4/c1-16-13-24(27(38)35-34-16)40-23-11-9-21(32-17(23)2)26(37)33-18(3)28(39)36-22(19-7-6-8-20(30)14-19)10-12-25(36)29(4,5)15-31/h6-9,11,13-14,18,22,25H,10,12H2,1-5H3,(H,33,37)(H,35,38)/t18?,22-,25+/m0/s1
• InChIKey: HLOMGMJDEGBXRZ-CHATWSTOSA-N
• XLogP: 4.11
• TPSA: 141.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide?

The IUPAC name of N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide (CID 138487534) is N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide.

What is the SMILES notation for N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide?

The canonical SMILES for N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide is Cc1cc(Oc2ccc(C(=O)NC(C)C(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)C#N)nc2C)c(=O)[nH]n1.

What is the InChIKey of N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide?

The InChIKey is HLOMGMJDEGBXRZ-CHATWSTOSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-16-13-24(27(38)35-34-16)40-23-11-9-21(32-17(23)2)26(37)33-18(3)28(39)36-22(19-7-6-8-20(30)14-19)10-12-25(36)29(4,5)15-31/h6-9,11,13-14,18,22,25H,10,12H2,1-5H3,(H,33,37)(H,35,38)/t18?,22-,25+/m0/s1.

What are the key properties of N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide?

N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide has a molecular weight of 546.60 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-6-methyl-5-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]pyridine-2-carboxamide is sourced from PubChem (CID 138487534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).