N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide

C28H26F4N6O — CID 162588286

IUPACN-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide
SMILESN#Cc1cncc(N2CCN(Cc3ccc(C(NC(=O)C(F)F)(c4ccc(F)c(F)c4)C4CC4)nc3)CC2)c1
InChIInChI=1S/C28H26F4N6O/c29-23-5-4-21(12-24(23)30)28(20-2-3-20,36-27(39)26(31)32)25-6-1-18(15-35-25)17-37-7-9-38(10-8-37)22-11-19(13-33)14-34-16-22/h1,4-6,11-12,14-16,20,26H,2-3,7-10,17H2,(H,36,39)
InChIKeyUAPFYBCVINFKAD-UHFFFAOYSA-N
MW538.55 g/mol
LogP3.98
Rot. Bonds8

About N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide

N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide (PubChem CID 162588286) has the molecular formula C28H26F4N6O and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide
PubChem CID162588286
Molecular FormulaC28H26F4N6O
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC NameN-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide
SMILESN#Cc1cncc(N2CCN(Cc3ccc(C(NC(=O)C(F)F)(c4ccc(F)c(F)c4)C4CC4)nc3)CC2)c1
InChIInChI=1S/C28H26F4N6O/c29-23-5-4-21(12-24(23)30)28(20-2-3-20,36-27(39)26(31)32)25-6-1-18(15-35-25)17-37-7-9-38(10-8-37)22-11-19(13-33)14-34-16-22/h1,4-6,11-12,14-16,20,26H,2-3,7-10,17H2,(H,36,39)
InChIKeyUAPFYBCVINFKAD-UHFFFAOYSA-N
XLogP3.98
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
5-chloro-6-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 59427740
5-(4-benzylpiperazin-1-yl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710221
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
N-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]propan-2-yl]acetamide
CID 11545168
(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 166704456
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387
N-[5-cyano-2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 135349243
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
N-[5-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide
CID 90656331
4-[(1R)-2-[4-(5-fluoro-3-pyridinyl)-1,4-diazepan-1-yl]-1-hydroxyethyl]benzonitrile
CID 124732947
2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129324399

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide?
The IUPAC name of N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide (CID 162588286) is N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide is N#Cc1cncc(N2CCN(Cc3ccc(C(NC(=O)C(F)F)(c4ccc(F)c(F)c4)C4CC4)nc3)CC2)c1.
What is the InChIKey of N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide?
The InChIKey is UAPFYBCVINFKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O/c29-23-5-4-21(12-24(23)30)28(20-2-3-20,36-27(39)26(31)32)25-6-1-18(15-35-25)17-37-7-9-38(10-8-37)22-11-19(13-33)14-34-16-22/h1,4-6,11-12,14-16,20,26H,2-3,7-10,17H2,(H,36,39).
What are the key properties of N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide?
N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide has a molecular weight of 538.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[4-(5-cyano-3-pyridinyl)piperazin-1-yl]methyl]-2-pyridinyl]-cyclopropyl-(3,4-difluorophenyl)methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 162588286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).