2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide

C27H19ClF2N4O — CID 130210411

IUPAC2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)C(Cc1ccccc1)c1ccc(-c2c(F)ccc(Cl)c2F)cn1
InChIInChI=1S/C27H19ClF2N4O/c28-21-9-10-22(29)25(26(21)30)18-7-11-23(31-14-18)20(12-16-4-2-1-3-5-16)27(35)33-19-8-6-17-15-32-34-24(17)13-19/h1-11,13-15,20H,12H2,(H,32,34)(H,33,35)
InChIKeyWCKISWFDVPNKDC-UHFFFAOYSA-N
MW488.93 g/mol
LogP6.52
Rot. Bonds6

About 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide

2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide (PubChem CID 130210411) has the molecular formula C27H19ClF2N4O and a molecular weight of 488.93 g/mol. Its IUPAC name is 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide
PubChem CID130210411
Molecular FormulaC27H19ClF2N4O
Molecular Weight488.93 g/mol
Exact Mass488.12
IUPAC Name2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)C(Cc1ccccc1)c1ccc(-c2c(F)ccc(Cl)c2F)cn1
InChIInChI=1S/C27H19ClF2N4O/c28-21-9-10-22(29)25(26(21)30)18-7-11-23(31-14-18)20(12-16-4-2-1-3-5-16)27(35)33-19-8-6-17-15-32-34-24(17)13-19/h1-11,13-15,20H,12H2,(H,32,34)(H,33,35)
InChIKeyWCKISWFDVPNKDC-UHFFFAOYSA-N
XLogP6.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.93
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4Z,6E)-2-benzyl-6-(3-chloro-2,6-difluorophenyl)-N-(1H-indazol-6-yl)-3-methylideneocta-4,6-dienamide
CID 130220829
4-[[2-[5-(3-chloro-2,6-difluorophenyl)-6-methyl-2-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 118542469
N-(1H-indazol-6-yl)-2-phenyl-3-pyridin-3-ylpropanamide
CID 110673734
4-[[2-[5-(3-chloro-2,6-difluorophenyl)-6-methyl-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 118542471
2-(3-fluorophenyl)-N-(1H-indazol-6-yl)acetamide
CID 36559456
1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea
CID 143489718
1-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[(2,6-difluoro-3-methylphenyl)methyl]urea
CID 143489832
1-(1H-indazol-6-yl)-3-(2-phenylethyl)urea
CID 71655790
2-fluoro-N-(1H-indazol-6-yl)-5-methylbenzamide
CID 62512997
N-(1H-indazol-6-yl)-N'-pyrimidin-2-yloxamide
CID 108520740
2-chloro-N-(1H-indazol-5-yl)-2-phenylacetamide
CID 43698093
1-(1H-indazol-6-yl)-3-(4-methylphenyl)urea
CID 4256141

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide?
The IUPAC name of 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide (CID 130210411) is 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide.
What is the SMILES notation for 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide?
The canonical SMILES for 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide is O=C(Nc1ccc2cn[nH]c2c1)C(Cc1ccccc1)c1ccc(-c2c(F)ccc(Cl)c2F)cn1.
What is the InChIKey of 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide?
The InChIKey is WCKISWFDVPNKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N4O/c28-21-9-10-22(29)25(26(21)30)18-7-11-23(31-14-18)20(12-16-4-2-1-3-5-16)27(35)33-19-8-6-17-15-32-34-24(17)13-19/h1-11,13-15,20H,12H2,(H,32,34)(H,33,35).
What are the key properties of 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide?
2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide has a molecular weight of 488.93 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-N-(1H-indazol-6-yl)-3-phenylpropanamide is sourced from PubChem (CID 130210411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).