1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C24H22BrClFN5O3 — CID 129229231

IUPAC1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2c(Br)ccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H22BrClFN5O3/c25-16-7-8-17(26)20(27)15(16)10-29-24(35)22-12-5-6-13(9-12)32(22)19(33)11-31-18-4-2-1-3-14(18)21(30-31)23(28)34/h1-4,7-8,12-13,22H,5-6,9-11H2,(H2,28,34)(H,29,35)/t12-,13+,22-/m0/s1
InChIKeyMIOHINHBBKULCN-SASJJMKUSA-N
MW562.83 g/mol
LogP3.39
Rot. Bonds6

About 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229231) has the molecular formula C24H22BrClFN5O3 and a molecular weight of 562.83 g/mol. Its IUPAC name is 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID129229231
Molecular FormulaC24H22BrClFN5O3
Molecular Weight562.83 g/mol
Exact Mass561.06
IUPAC Name1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2c(Br)ccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H22BrClFN5O3/c25-16-7-8-17(26)20(27)15(16)10-29-24(35)22-12-5-6-13(9-12)32(22)19(33)11-31-18-4-2-1-3-14(18)21(30-31)23(28)34/h1-4,7-8,12-13,22H,5-6,9-11H2,(H2,28,34)(H,29,35)/t12-,13+,22-/m0/s1
InChIKeyMIOHINHBBKULCN-SASJJMKUSA-N
XLogP3.39
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.83
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229231) is 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)NCc2c(Br)ccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is MIOHINHBBKULCN-SASJJMKUSA-N. The full InChI is InChI=1S/C24H22BrClFN5O3/c25-16-7-8-17(26)20(27)15(16)10-29-24(35)22-12-5-6-13(9-12)32(22)19(33)11-31-18-4-2-1-3-14(18)21(30-31)23(28)34/h1-4,7-8,12-13,22H,5-6,9-11H2,(H2,28,34)(H,29,35)/t12-,13+,22-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 562.83 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,4S)-3-[(6-bromo-3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).