N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide

C27H26ClFN4O3 — CID 167131452

IUPACN-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide
SMILESC=CC(=O)N1CCC(N(C=O)c2ccncc2N(C)c2ccc(OCc3ccc(Cl)cc3F)cc2)C1
InChIInChI=1S/C27H26ClFN4O3/c1-3-27(35)32-13-11-22(16-32)33(18-34)25-10-12-30-15-26(25)31(2)21-6-8-23(9-7-21)36-17-19-4-5-20(28)14-24(19)29/h3-10,12,14-15,18,22H,1,11,13,16-17H2,2H3
InChIKeyQRUCZQBXXGLGMF-UHFFFAOYSA-N
MW508.98 g/mol
LogP4.97
Rot. Bonds9

About N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide

N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide (PubChem CID 167131452) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide.

Molecular Properties

Compound NameN-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide
PubChem CID167131452
Molecular FormulaC27H26ClFN4O3
Molecular Weight508.98 g/mol
Exact Mass508.17
IUPAC NameN-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide
SMILESC=CC(=O)N1CCC(N(C=O)c2ccncc2N(C)c2ccc(OCc3ccc(Cl)cc3F)cc2)C1
InChIInChI=1S/C27H26ClFN4O3/c1-3-27(35)32-13-11-22(16-32)33(18-34)25-10-12-30-15-26(25)31(2)21-6-8-23(9-7-21)36-17-19-4-5-20(28)14-24(19)29/h3-10,12,14-15,18,22H,1,11,13,16-17H2,2H3
InChIKeyQRUCZQBXXGLGMF-UHFFFAOYSA-N
XLogP4.97
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide?
The IUPAC name of N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide (CID 167131452) is N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide.
What is the SMILES notation for N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide?
The canonical SMILES for N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide is C=CC(=O)N1CCC(N(C=O)c2ccncc2N(C)c2ccc(OCc3ccc(Cl)cc3F)cc2)C1.
What is the InChIKey of N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide?
The InChIKey is QRUCZQBXXGLGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-3-27(35)32-13-11-22(16-32)33(18-34)25-10-12-30-15-26(25)31(2)21-6-8-23(9-7-21)36-17-19-4-5-20(28)14-24(19)29/h3-10,12,14-15,18,22H,1,11,13,16-17H2,2H3.
What are the key properties of N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide?
N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide has a molecular weight of 508.98 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-chloro-2-fluorophenyl)methoxy]-N-methylanilino]-4-pyridinyl]-N-(1-prop-2-enoylpyrrolidin-3-yl)formamide is sourced from PubChem (CID 167131452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).