7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C28H28ClF2N3O — CID 46897549

IUPAC7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

SMILESCC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(F)cc4F)c4c3CCc3cc(Cl)ccc3-4)C1C2

InChIInChI=1S/C28H28ClF2N3O/c1-28(2)17-5-3-16(22(28)12-17)14-32-27(35)25-21-8-4-15-11-18(29)6-9-20(15)26(21)34(33-25)24-10-7-19(30)13-23(24)31/h6-7,9-11,13,16-17,22H,3-5,8,12,14H2,1-2H3,(H,32,35)

InChIKeyTUFZORIFYKSNFV-UHFFFAOYSA-N

MW496.00 g/mol

LogP6.37

Rot. Bonds4

About 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 46897549) has the molecular formula C28H28ClF2N3O and a molecular weight of 496.00 g/mol. Its IUPAC name is 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name	7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID	46897549
Molecular Formula	C28H28ClF2N3O
Molecular Weight	496.00 g/mol
Exact Mass	495.19
IUPAC Name	7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILES	CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(F)cc4F)c4c3CCc3cc(Cl)ccc3-4)C1C2
InChI	InChI=1S/C28H28ClF2N3O/c1-28(2)17-5-3-16(22(28)12-17)14-32-27(35)25-21-8-4-15-11-18(29)6-9-20(15)26(21)34(33-25)24-10-7-19(30)13-23(24)31/h6-7,9-11,13,16-17,22H,3-5,8,12,14H2,1-2H3,(H,32,35)
InChIKey	TUFZORIFYKSNFV-UHFFFAOYSA-N
XLogP	6.37
TPSA	46.92 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.00
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The IUPAC name of 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 46897549) is 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

What is the SMILES notation for 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The canonical SMILES for 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(F)cc4F)c4c3CCc3cc(Cl)ccc3-4)C1C2.

What is the InChIKey of 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

The InChIKey is TUFZORIFYKSNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O/c1-28(2)17-5-3-16(22(28)12-17)14-32-27(35)25-21-8-4-15-11-18(29)6-9-20(15)26(21)34(33-25)24-10-7-19(30)13-23(24)31/h6-7,9-11,13,16-17,22H,3-5,8,12,14H2,1-2H3,(H,32,35).

What are the key properties of 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?

7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 496.00 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 46897549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).