N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

About N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide

N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 87302162) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

Molecular Properties

Compound Name	N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
PubChem CID	87302162
Molecular Formula	C26H31FN6O
Molecular Weight	462.57 g/mol
Exact Mass	462.25
IUPAC Name	N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILES	CN(C)[C@@H]1CCN(c2ccc(N(C=O)Cc3cccnc3)c(NCCc3cccc(F)c3)n2)C1
InChI	InChI=1S/C26H31FN6O/c1-31(2)23-11-14-32(18-23)25-9-8-24(33(19-34)17-21-6-4-12-28-16-21)26(30-25)29-13-10-20-5-3-7-22(27)15-20/h3-9,12,15-16,19,23H,10-11,13-14,17-18H2,1-2H3,(H,29,30)/t23-/m1/s1
InChIKey	VBRDFTMEICWIFT-HSZRJFAPSA-N
XLogP	3.57
TPSA	64.60 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (CID 87302162) is N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

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

The canonical SMILES for N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is CN(C)[C@@H]1CCN(c2ccc(N(C=O)Cc3cccnc3)c(NCCc3cccc(F)c3)n2)C1.

What is the InChIKey of N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?

The InChIKey is VBRDFTMEICWIFT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-31(2)23-11-14-32(18-23)25-9-8-24(33(19-34)17-21-6-4-12-28-16-21)26(30-25)29-13-10-20-5-3-7-22(27)15-20/h3-9,12,15-16,19,23H,10-11,13-14,17-18H2,1-2H3,(H,29,30)/t23-/m1/s1.

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

N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 462.57 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-(3-fluorophenyl)ethylamino]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 87302162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).