2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide

C28H25ClFN5O — CID 66884542

IUPAC2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(-c2ccc(F)cc2C2CCN(Cc3ccc(-c4ncc(Cl)cn4)cc3)CC2)c1
InChIInChI=1S/C28H25ClFN5O/c29-22-15-33-28(34-16-22)20-3-1-18(2-4-20)17-35-11-8-19(9-12-35)25-14-23(30)5-6-24(25)26-13-21(27(31)36)7-10-32-26/h1-7,10,13-16,19H,8-9,11-12,17H2,(H2,31,36)
InChIKeyDVNXDKXDYVUNNG-UHFFFAOYSA-N
MW501.99 g/mol
LogP5.48
Rot. Bonds6

About 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide

2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide (PubChem CID 66884542) has the molecular formula C28H25ClFN5O and a molecular weight of 501.99 g/mol. Its IUPAC name is 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide
PubChem CID66884542
Molecular FormulaC28H25ClFN5O
Molecular Weight501.99 g/mol
Exact Mass501.17
IUPAC Name2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide
SMILESNC(=O)c1ccnc(-c2ccc(F)cc2C2CCN(Cc3ccc(-c4ncc(Cl)cn4)cc3)CC2)c1
InChIInChI=1S/C28H25ClFN5O/c29-22-15-33-28(34-16-22)20-3-1-18(2-4-20)17-35-11-8-19(9-12-35)25-14-23(30)5-6-24(25)26-13-21(27(31)36)7-10-32-26/h1-7,10,13-16,19H,8-9,11-12,17H2,(H2,31,36)
InChIKeyDVNXDKXDYVUNNG-UHFFFAOYSA-N
XLogP5.48
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide (CID 66884542) is 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide is NC(=O)c1ccnc(-c2ccc(F)cc2C2CCN(Cc3ccc(-c4ncc(Cl)cn4)cc3)CC2)c1.
What is the InChIKey of 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide?
The InChIKey is DVNXDKXDYVUNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O/c29-22-15-33-28(34-16-22)20-3-1-18(2-4-20)17-35-11-8-19(9-12-35)25-14-23(30)5-6-24(25)26-13-21(27(31)36)7-10-32-26/h1-7,10,13-16,19H,8-9,11-12,17H2,(H2,31,36).
What are the key properties of 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide?
2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide has a molecular weight of 501.99 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-4-fluorophenyl]pyridine-4-carboxamide is sourced from PubChem (CID 66884542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).