2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide

C28H24Cl2F2N6O2 — CID 87421939

IUPAC2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)nc1C1CCN(Cc2ccc(-c3ncc(Cl)cn3)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C28H24Cl2F2N6O2/c29-21-14-34-26(35-15-21)19-3-1-17(2-4-19)16-38-11-8-18(9-12-38)25-22(5-6-24(37-25)40-28(31)32)36-27(39)20-7-10-33-23(30)13-20/h1-7,10,13-15,18,28H,8-9,11-12,16H2,(H,36,39)
InChIKeyYNWHDEWZDLEOBB-UHFFFAOYSA-N
MW585.44 g/mol
LogP6.47
Rot. Bonds8

About 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 87421939) has the molecular formula C28H24Cl2F2N6O2 and a molecular weight of 585.44 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide
PubChem CID87421939
Molecular FormulaC28H24Cl2F2N6O2
Molecular Weight585.44 g/mol
Exact Mass584.13
IUPAC Name2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)nc1C1CCN(Cc2ccc(-c3ncc(Cl)cn3)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C28H24Cl2F2N6O2/c29-21-14-34-26(35-15-21)19-3-1-17(2-4-19)16-38-11-8-18(9-12-38)25-22(5-6-24(37-25)40-28(31)32)36-27(39)20-7-10-33-23(30)13-20/h1-7,10,13-15,18,28H,8-9,11-12,16H2,(H,36,39)
InChIKeyYNWHDEWZDLEOBB-UHFFFAOYSA-N
XLogP6.47
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.44
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-(difluoromethoxy)-4-pyridinyl]-1-[(2S)-7-methyl-6-pyrimidin-2-ylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 168288063
US8653087, III-9
CID 68035623
US8653087, III-10
CID 68035624
US10457669, Example 1038
CID 129077962
US12187727, Example 59
CID 166585431
N-[6-[4-(2-chloro-6-methoxypyridine-4-carbonyl)piperazin-1-yl]-3-pyridinyl]-2-fluorobenzamide
CID 132457763
N-[5-(5-chloro-2-methoxy-3-pyridinyl)pyrazin-2-yl]-3-fluoropyridine-4-carboxamide
CID 11552233
4-Pyrimidinecarboxylic acid[5-(4-chloro-phenyl)-6-(2,2,2-trifluoro-ethoxy)-pyridin-3-yl]-amide
CID 56961661
2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide
CID 58297083
2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]pyridin-3-yl]pyridine-4-carboxamide
CID 58297084
2-chloro-N-[2-chloro-4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyrimidin-5-yl]pyridine-4-carboxamide
CID 59511600
2-chloro-N-[2-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]pyridin-3-yl]pyridine-4-carboxamide
CID 59511621

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide (CID 87421939) is 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide is O=C(Nc1ccc(OC(F)F)nc1C1CCN(Cc2ccc(-c3ncc(Cl)cn3)cc2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is YNWHDEWZDLEOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F2N6O2/c29-21-14-34-26(35-15-21)19-3-1-17(2-4-19)16-38-11-8-18(9-12-38)25-22(5-6-24(37-25)40-28(31)32)36-27(39)20-7-10-33-23(30)13-20/h1-7,10,13-15,18,28H,8-9,11-12,16H2,(H,36,39).
What are the key properties of 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide?
2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 585.44 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-[[4-(5-chloropyrimidin-2-yl)phenyl]methyl]piperidin-4-yl]-6-(difluoromethoxy)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 87421939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).