5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide

C27H34Cl2FN5O — CID 53319882

IUPAC5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)C(C3CC3)C2)c(Cl)c1
InChIInChI=1S/C27H34Cl2FN5O/c1-2-31-27(36)20-13-23(29)26(32-15-20)34-11-12-35(25(17-34)18-3-4-18)22-7-9-33(10-8-22)16-19-5-6-21(28)14-24(19)30/h5-6,13-15,18,22,25H,2-4,7-12,16-17H2,1H3,(H,31,36)
InChIKeyBNSISGSQGFUVIN-UHFFFAOYSA-N
MW534.51 g/mol
LogP4.84
Rot. Bonds7

About 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide

5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide (PubChem CID 53319882) has the molecular formula C27H34Cl2FN5O and a molecular weight of 534.51 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
PubChem CID53319882
Molecular FormulaC27H34Cl2FN5O
Molecular Weight534.51 g/mol
Exact Mass533.21
IUPAC Name5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
SMILESCCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)C(C3CC3)C2)c(Cl)c1
InChIInChI=1S/C27H34Cl2FN5O/c1-2-31-27(36)20-13-23(29)26(32-15-20)34-11-12-35(25(17-34)18-3-4-18)22-7-9-33(10-8-22)16-19-5-6-21(28)14-24(19)30/h5-6,13-15,18,22,25H,2-4,7-12,16-17H2,1H3,(H,31,36)
InChIKeyBNSISGSQGFUVIN-UHFFFAOYSA-N
XLogP4.84
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide (CID 53319882) is 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide is CCNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4F)CC3)C(C3CC3)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
The InChIKey is BNSISGSQGFUVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2FN5O/c1-2-31-27(36)20-13-23(29)26(32-15-20)34-11-12-35(25(17-34)18-3-4-18)22-7-9-33(10-8-22)16-19-5-6-21(28)14-24(19)30/h5-6,13-15,18,22,25H,2-4,7-12,16-17H2,1H3,(H,31,36).
What are the key properties of 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide has a molecular weight of 534.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-cyclopropylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 53319882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).