1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C22H21ClFN5O4 — CID 129217446

IUPAC1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C(CO)CC2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C22H21ClFN5O4/c23-15-6-3-4-12(19(15)24)9-26-22(33)17-8-13(11-30)29(17)18(31)10-28-16-7-2-1-5-14(16)20(27-28)21(25)32/h1-7,13,17,30H,8-11H2,(H2,25,32)(H,26,33)
InChIKeyVMSUVLKJHVZJSC-UHFFFAOYSA-N
MW473.89 g/mol
LogP1.21
Rot. Bonds7

About 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129217446) has the molecular formula C22H21ClFN5O4 and a molecular weight of 473.89 g/mol. Its IUPAC name is 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID129217446
Molecular FormulaC22H21ClFN5O4
Molecular Weight473.89 g/mol
Exact Mass473.13
IUPAC Name1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C(CO)CC2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C22H21ClFN5O4/c23-15-6-3-4-12(19(15)24)9-26-22(33)17-8-13(11-30)29(17)18(31)10-28-16-7-2-1-5-14(16)20(27-28)21(25)32/h1-7,13,17,30H,8-11H2,(H2,25,32)(H,26,33)
InChIKeyVMSUVLKJHVZJSC-UHFFFAOYSA-N
XLogP1.21
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.89
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-6-hydroxyindazole-3-carboxamide
CID 137117792
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 71009425
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009548
1-[2-[(3S,5S,6R)-6-butyl-3-[(2-fluoro-3-methylphenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 167491504
(1R,3S)-2-[2-(3-acetyl-5-methylindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163586816
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-piperidin-4-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300094
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300226
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299550
1-[2-[(1R,3S,4S)-3-[[3-chloro-2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 129229504
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299670
3-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]indole-1-carboxamide
CID 123462781

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129217446) is 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C(CO)CC2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is VMSUVLKJHVZJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O4/c23-15-6-3-4-12(19(15)24)9-26-22(33)17-8-13(11-30)29(17)18(31)10-28-16-7-2-1-5-14(16)20(27-28)21(25)32/h1-7,13,17,30H,8-11H2,(H2,25,32)(H,26,33).
What are the key properties of 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 473.89 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129217446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).