3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide

About 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide

3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide (PubChem CID 90812291) has the molecular formula C32H36F2N4O3 and a molecular weight of 562.66 g/mol. Its IUPAC name is 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name	3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
PubChem CID	90812291
Molecular Formula	C32H36F2N4O3
Molecular Weight	562.66 g/mol
Exact Mass	562.28
IUPAC Name	3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide
SMILES	C#Cc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cncc(C(=O)N(CCC)CCC)c2)c1
InChI	InChI=1S/C32H36F2N4O3/c1-4-10-38(11-5-2)32(41)26-16-25(19-36-20-26)31(40)37-29(15-24-13-27(33)17-28(34)14-24)30(39)21-35-18-23-9-7-8-22(6-3)12-23/h3,7-9,12-14,16-17,19-20,29-30,35,39H,4-5,10-11,15,18,21H2,1-2H3,(H,37,40)
InChIKey	KQDBJIXAVRNIAE-UHFFFAOYSA-N
XLogP	4.10
TPSA	94.56 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide?

The IUPAC name of 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide (CID 90812291) is 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide.

What is the SMILES notation for 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide?

The canonical SMILES for 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide is C#Cc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cncc(C(=O)N(CCC)CCC)c2)c1.

What is the InChIKey of 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide?

The InChIKey is KQDBJIXAVRNIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O3/c1-4-10-38(11-5-2)32(41)26-16-25(19-36-20-26)31(40)37-29(15-24-13-27(33)17-28(34)14-24)30(39)21-35-18-23-9-7-8-22(6-3)12-23/h3,7-9,12-14,16-17,19-20,29-30,35,39H,4-5,10-11,15,18,21H2,1-2H3,(H,37,40).

What are the key properties of 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide?

3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide has a molecular weight of 562.66 g/mol, XLogP of 4.10, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-N,5-N-dipropylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 90812291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).