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

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

N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (PubChem CID 87302544) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

Molecular Properties

Compound Name	N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
PubChem CID	87302544
Molecular Formula	C25H29FN6O
Molecular Weight	448.55 g/mol
Exact Mass	448.24
IUPAC Name	N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide
SMILES	CN[C@H]1CCN(c2ccc(N(C=O)Cc3cccnc3)c(NCCc3cccc(F)c3)n2)C1
InChI	InChI=1S/C25H29FN6O/c1-27-22-10-13-31(17-22)24-8-7-23(32(18-33)16-20-5-3-11-28-15-20)25(30-24)29-12-9-19-4-2-6-21(26)14-19/h2-8,11,14-15,18,22,27H,9-10,12-13,16-17H2,1H3,(H,29,30)/t22-/m0/s1
InChIKey	RFPVLEYNFPWBGH-QFIPXVFZSA-N
XLogP	3.23
TPSA	73.39 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
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-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide?

The IUPAC name of N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide (CID 87302544) is N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide.

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

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

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

The InChIKey is RFPVLEYNFPWBGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-27-22-10-13-31(17-22)24-8-7-23(32(18-33)16-20-5-3-11-28-15-20)25(30-24)29-12-9-19-4-2-6-21(26)14-19/h2-8,11,14-15,18,22,27H,9-10,12-13,16-17H2,1H3,(H,29,30)/t22-/m0/s1.

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

N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide has a molecular weight of 448.55 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3-fluorophenyl)ethylamino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]-N-(pyridin-3-ylmethyl)formamide is sourced from PubChem (CID 87302544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).