1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

C34H25ClFN7O3 — CID 118322937

IUPAC1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C34H25ClFN7O3/c35-24-7-2-1-5-21(24)22-6-3-8-25(31(22)36)40-34(46)28-17-20-16-27(20)43(28)30(44)18-42-26-11-9-19(10-12-29-38-13-4-14-39-29)15-23(26)32(41-42)33(37)45/h1-9,11,13-15,20,27-28H,16-18H2,(H2,37,45)(H,40,46)/t20-,27-,28+/m1/s1
InChIKeyAGVNCGXMJZTILT-NFTQTCPJSA-N
MW634.07 g/mol
LogP4.41
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322937) has the molecular formula C34H25ClFN7O3 and a molecular weight of 634.07 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322937
Molecular FormulaC34H25ClFN7O3
Molecular Weight634.07 g/mol
Exact Mass633.17
IUPAC Name1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C34H25ClFN7O3/c35-24-7-2-1-5-21(24)22-6-3-8-25(31(22)36)40-34(46)28-17-20-16-27(20)43(28)30(44)18-42-26-11-9-19(10-12-29-38-13-4-14-39-29)15-23(26)32(41-42)33(37)45/h1-9,11,13-15,20,27-28H,16-18H2,(H2,37,45)(H,40,46)/t20-,27-,28+/m1/s1
InChIKeyAGVNCGXMJZTILT-NFTQTCPJSA-N
XLogP4.41
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.07
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322937) is 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is AGVNCGXMJZTILT-NFTQTCPJSA-N. The full InChI is InChI=1S/C34H25ClFN7O3/c35-24-7-2-1-5-21(24)22-6-3-8-25(31(22)36)40-34(46)28-17-20-16-27(20)43(28)30(44)18-42-26-11-9-19(10-12-29-38-13-4-14-39-29)15-23(26)32(41-42)33(37)45/h1-9,11,13-15,20,27-28H,16-18H2,(H2,37,45)(H,40,46)/t20-,27-,28+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 634.07 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).