1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one

C33H32F2N4O3 — CID 157261287

IUPAC1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one
SMILESCc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)ccc1-c1ccc(CCC(=O)C2CC2c2ccc(N)nc2)o1
InChIInChI=1S/C33H32F2N4O3/c1-20-16-21(28-8-3-23(19-37-28)32(41)39-14-12-33(34,35)13-15-39)2-7-25(20)30-10-6-24(42-30)5-9-29(40)27-17-26(27)22-4-11-31(36)38-18-22/h2-4,6-8,10-11,16,18-19,26-27H,5,9,12-15,17H2,1H3,(H2,36,38)
InChIKeyAXMIPHGNRCHUGF-UHFFFAOYSA-N
MW570.64 g/mol
LogP6.47
Rot. Bonds8

About 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one

1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one (PubChem CID 157261287) has the molecular formula C33H32F2N4O3 and a molecular weight of 570.64 g/mol. Its IUPAC name is 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one
PubChem CID157261287
Molecular FormulaC33H32F2N4O3
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Name1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one
SMILESCc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)ccc1-c1ccc(CCC(=O)C2CC2c2ccc(N)nc2)o1
InChIInChI=1S/C33H32F2N4O3/c1-20-16-21(28-8-3-23(19-37-28)32(41)39-14-12-33(34,35)13-15-39)2-7-25(20)30-10-6-24(42-30)5-9-29(40)27-17-26(27)22-4-11-31(36)38-18-22/h2-4,6-8,10-11,16,18-19,26-27H,5,9,12-15,17H2,1H3,(H2,36,38)
InChIKeyAXMIPHGNRCHUGF-UHFFFAOYSA-N
XLogP6.47
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one?
The IUPAC name of 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one (CID 157261287) is 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one.
What is the SMILES notation for 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one?
The canonical SMILES for 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one is Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)ccc1-c1ccc(CCC(=O)C2CC2c2ccc(N)nc2)o1.
What is the InChIKey of 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one?
The InChIKey is AXMIPHGNRCHUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O3/c1-20-16-21(28-8-3-23(19-37-28)32(41)39-14-12-33(34,35)13-15-39)2-7-25(20)30-10-6-24(42-30)5-9-29(40)27-17-26(27)22-4-11-31(36)38-18-22/h2-4,6-8,10-11,16,18-19,26-27H,5,9,12-15,17H2,1H3,(H2,36,38).
What are the key properties of 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one?
1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one has a molecular weight of 570.64 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-amino-3-pyridinyl)cyclopropyl]-3-[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-methylphenyl]furan-2-yl]propan-1-one is sourced from PubChem (CID 157261287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).