2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

C24H28F2N6O2 — CID 118038416

IUPAC2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCC(F)(F)CC4)cc3)n2)C1
InChIInChI=1S/C24H28F2N6O2/c1-2-21(33)28-17-9-12-32(15-17)20-8-7-19(22(27)34)23(30-20)29-16-3-5-18(6-4-16)31-13-10-24(25,26)11-14-31/h2-8,17H,1,9-15H2,(H2,27,34)(H,28,33)(H,29,30)/t17-/m0/s1
InChIKeyGKGGSHZZSIPMGA-KRWDZBQOSA-N
MW470.52 g/mol
LogP3.04
Rot. Bonds7

About 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide

2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 118038416) has the molecular formula C24H28F2N6O2 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID118038416
Molecular FormulaC24H28F2N6O2
Molecular Weight470.52 g/mol
Exact Mass470.22
IUPAC Name2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCC(F)(F)CC4)cc3)n2)C1
InChIInChI=1S/C24H28F2N6O2/c1-2-21(33)28-17-9-12-32(15-17)20-8-7-19(22(27)34)23(30-20)29-16-3-5-18(6-4-16)31-13-10-24(25,26)11-14-31/h2-8,17H,1,9-15H2,(H2,27,34)(H,28,33)(H,29,30)/t17-/m0/s1
InChIKeyGKGGSHZZSIPMGA-KRWDZBQOSA-N
XLogP3.04
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide (CID 118038416) is 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCC(F)(F)CC4)cc3)n2)C1.
What is the InChIKey of 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is GKGGSHZZSIPMGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F2N6O2/c1-2-21(33)28-17-9-12-32(15-17)20-8-7-19(22(27)34)23(30-20)29-16-3-5-18(6-4-16)31-13-10-24(25,26)11-14-31/h2-8,17H,1,9-15H2,(H2,27,34)(H,28,33)(H,29,30)/t17-/m0/s1.
What are the key properties of 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide?
2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluoropiperidin-1-yl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118038416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).