1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

C34H23ClF3N7O3 — CID 118322890

IUPAC1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccc(F)cc3Cl)c2F)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C34H23ClF3N7O3/c35-24-13-19(36)6-7-21(24)22-2-1-3-25(31(22)38)42-34(48)28-12-18-11-27(18)45(28)30(46)16-44-26-8-4-17(10-23(26)32(43-44)33(39)47)5-9-29-40-14-20(37)15-41-29/h1-4,6-8,10,13-15,18,27-28H,11-12,16H2,(H2,39,47)(H,42,48)/t18-,27-,28+/m1/s1
InChIKeyRTWKFPUIHMHKJZ-RKGKASADSA-N
MW670.05 g/mol
LogP4.69
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322890) has the molecular formula C34H23ClF3N7O3 and a molecular weight of 670.05 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322890
Molecular FormulaC34H23ClF3N7O3
Molecular Weight670.05 g/mol
Exact Mass669.15
IUPAC Name1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccc(F)cc3Cl)c2F)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C34H23ClF3N7O3/c35-24-13-19(36)6-7-21(24)22-2-1-3-25(31(22)38)42-34(48)28-12-18-11-27(18)45(28)30(46)16-44-26-8-4-17(10-23(26)32(43-44)33(39)47)5-9-29-40-14-20(37)15-41-29/h1-4,6-8,10,13-15,18,27-28H,11-12,16H2,(H2,39,47)(H,42,48)/t18-,27-,28+/m1/s1
InChIKeyRTWKFPUIHMHKJZ-RKGKASADSA-N
XLogP4.69
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.05
LogP ≤ 54.69
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-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]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-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322890) is 1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(-c3ccc(F)cc3Cl)c2F)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is RTWKFPUIHMHKJZ-RKGKASADSA-N. The full InChI is InChI=1S/C34H23ClF3N7O3/c35-24-13-19(36)6-7-21(24)22-2-1-3-25(31(22)38)42-34(48)28-12-18-11-27(18)45(28)30(46)16-44-26-8-4-17(10-23(26)32(43-44)33(39)47)5-9-29-40-14-20(37)15-41-29/h1-4,6-8,10,13-15,18,27-28H,11-12,16H2,(H2,39,47)(H,42,48)/t18-,27-,28+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 670.05 g/mol, XLogP of 4.69, 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-chloro-4-fluorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).