(1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine

C19H18BrFN4 — CID 69140657

IUPAC(1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine
SMILESN[C@@H](CCNc1ccc(Br)c(-c2ccncc2)n1)c1ccccc1F
InChIInChI=1S/C19H18BrFN4/c20-15-5-6-18(25-19(15)13-7-10-23-11-8-13)24-12-9-17(22)14-3-1-2-4-16(14)21/h1-8,10-11,17H,9,12,22H2,(H,24,25)/t17-/m0/s1
InChIKeyWGMUCFYTSCJCEE-KRWDZBQOSA-N
MW401.28 g/mol
LogP4.55
Rot. Bonds6

About (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine

(1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine (PubChem CID 69140657) has the molecular formula C19H18BrFN4 and a molecular weight of 401.28 g/mol. Its IUPAC name is (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine.

Molecular Properties

Compound Name(1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine
PubChem CID69140657
Molecular FormulaC19H18BrFN4
Molecular Weight401.28 g/mol
Exact Mass400.07
IUPAC Name(1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine
SMILESN[C@@H](CCNc1ccc(Br)c(-c2ccncc2)n1)c1ccccc1F
InChIInChI=1S/C19H18BrFN4/c20-15-5-6-18(25-19(15)13-7-10-23-11-8-13)24-12-9-17(22)14-3-1-2-4-16(14)21/h1-8,10-11,17H,9,12,22H2,(H,24,25)/t17-/m0/s1
InChIKeyWGMUCFYTSCJCEE-KRWDZBQOSA-N
XLogP4.55
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine?
The IUPAC name of (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine (CID 69140657) is (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine.
What is the SMILES notation for (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine?
The canonical SMILES for (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine is N[C@@H](CCNc1ccc(Br)c(-c2ccncc2)n1)c1ccccc1F.
What is the InChIKey of (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine?
The InChIKey is WGMUCFYTSCJCEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18BrFN4/c20-15-5-6-18(25-19(15)13-7-10-23-11-8-13)24-12-9-17(22)14-3-1-2-4-16(14)21/h1-8,10-11,17H,9,12,22H2,(H,24,25)/t17-/m0/s1.
What are the key properties of (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine?
(1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine has a molecular weight of 401.28 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-(5-bromo-6-pyridin-4-yl-2-pyridinyl)-1-(2-fluorophenyl)propane-1,3-diamine is sourced from PubChem (CID 69140657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).