1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C28H29F2N3O2 — CID 46897643

IUPAC1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)OCc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(-c3ccc(F)cc3F)c1-2
InChIInChI=1S/C28H29F2N3O2/c1-15-4-8-19-24(10-15)35-14-20-25(32-33(26(19)20)23-9-7-18(29)12-22(23)30)27(34)31-13-16-5-6-17-11-21(16)28(17,2)3/h4,7-10,12,16-17,21H,5-6,11,13-14H2,1-3H3,(H,31,34)
InChIKeyMDGMCAMIBDCKCM-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.82
Rot. Bonds4

About 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 46897643) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID46897643
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc2c(c1)OCc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(-c3ccc(F)cc3F)c1-2
InChIInChI=1S/C28H29F2N3O2/c1-15-4-8-19-24(10-15)35-14-20-25(32-33(26(19)20)23-9-7-18(29)12-22(23)30)27(34)31-13-16-5-6-17-11-21(16)28(17,2)3/h4,7-10,12,16-17,21H,5-6,11,13-14H2,1-3H3,(H,31,34)
InChIKeyMDGMCAMIBDCKCM-UHFFFAOYSA-N
XLogP5.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide with MolForge

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Related Compounds

4-fluoro-3-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]ethylamino]benzoic acid
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N-(2-acetamidoethyl)-N-benzyl-8-cyclopropyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657467
N-(2-acetamidoethyl)-N-benzyl-8-ethenyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
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N-(2-acetamidoethyl)-N-benzyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657485
N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657507
N-(2-acetamidoethyl)-N-benzyl-8-iodo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657534
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CID 145965861
Cav 3.1 blocker 1
CID 145968951
4-(difluoromethyl)-1-(2-fluorophenyl)-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145971782
4-ethenyl-1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145974461
4-(difluoromethyl)-1-(3-fluorophenyl)-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145975926
4-(difluoromethyl)-1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 46897643) is 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is Cc1ccc2c(c1)OCc1c(C(=O)NCC3CCC4CC3C4(C)C)nn(-c3ccc(F)cc3F)c1-2.
What is the InChIKey of 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is MDGMCAMIBDCKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-15-4-8-19-24(10-15)35-14-20-25(32-33(26(19)20)23-9-7-18(29)12-22(23)30)27(34)31-13-16-5-6-17-11-21(16)28(17,2)3/h4,7-10,12,16-17,21H,5-6,11,13-14H2,1-3H3,(H,31,34).
What are the key properties of 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 46897643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).