4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide

C23H22ClFN4O2 — CID 118219049

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@@H](O)CC
InChIInChI=1S/C23H22ClFN4O2/c1-4-22(30)29-23(31)17-11-26-8-7-19(17)28-21-10-20(27-12-16(21)13(2)3)15-9-14(24)5-6-18(15)25/h5-12,22,30H,2,4H2,1,3H3,(H,29,31)(H,26,27,28)/t22-/m0/s1
InChIKeyODWRQIDMGOOEIE-QFIPXVFZSA-N
MW440.91 g/mol
LogP5.17
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide (PubChem CID 118219049) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide
PubChem CID118219049
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@@H](O)CC
InChIInChI=1S/C23H22ClFN4O2/c1-4-22(30)29-23(31)17-11-26-8-7-19(17)28-21-10-20(27-12-16(21)13(2)3)15-9-14(24)5-6-18(15)25/h5-12,22,30H,2,4H2,1,3H3,(H,29,31)(H,26,27,28)/t22-/m0/s1
InChIKeyODWRQIDMGOOEIE-QFIPXVFZSA-N
XLogP5.17
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide (CID 118219049) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@@H](O)CC.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide?
The InChIKey is ODWRQIDMGOOEIE-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-4-22(30)29-23(31)17-11-26-8-7-19(17)28-21-10-20(27-12-16(21)13(2)3)15-9-14(24)5-6-18(15)25/h5-12,22,30H,2,4H2,1,3H3,(H,29,31)(H,26,27,28)/t22-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(1S)-1-hydroxypropyl]pyridine-3-carboxamide is sourced from PubChem (CID 118219049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).