6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

C27H32FN7O2 — CID 59740877

About 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide

6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (PubChem CID 59740877) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 59740877
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• SMILES: CN(C)C(=O)N[C@@H]1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)C1
• InChI: InChI=1S/C27H32FN7O2/c1-34(2)27(37)32-22-11-14-35(18-22)24-9-8-23(26(36)31-17-20-6-4-12-29-16-20)25(33-24)30-13-10-19-5-3-7-21(28)15-19/h3-9,12,15-16,22H,10-11,13-14,17-18H2,1-2H3,(H,30,33)(H,31,36)(H,32,37)/t22-/m1/s1
• InChIKey: ASHGGCQCMDMQIX-JOCHJYFZSA-N
• XLogP: 3.05
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide (CID 59740877) is 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The canonical SMILES for 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is CN(C)C(=O)N[C@@H]1CCN(c2ccc(C(=O)NCc3cccnc3)c(NCCc3cccc(F)c3)n2)C1.

What is the InChIKey of 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

The InChIKey is ASHGGCQCMDMQIX-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-34(2)27(37)32-22-11-14-35(18-22)24-9-8-23(26(36)31-17-20-6-4-12-29-16-20)25(33-24)30-13-10-19-5-3-7-21(28)15-19/h3-9,12,15-16,22H,10-11,13-14,17-18H2,1-2H3,(H,30,33)(H,31,36)(H,32,37)/t22-/m1/s1.

What are the key properties of 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide?

6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59740877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).