(4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide

C27H25F4N3O2 — CID 66861782

IUPAC(4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
SMILESC[C@@H]1C2=C(CC[C@H]2C(=O)N(CCO)Cc2cc(F)c(F)c(F)c2)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C27H25F4N3O2/c1-15-21-13-32-34(19-5-3-18(28)4-6-19)24(21)12-17-2-7-20(25(15)17)27(36)33(8-9-35)14-16-10-22(29)26(31)23(30)11-16/h3-6,10-11,13,15,20,35H,2,7-9,12,14H2,1H3/t15-,20+/m0/s1
InChIKeyQRHAIWYPPOQWPF-MGPUTAFESA-N
MW499.51 g/mol
LogP4.82
Rot. Bonds6

About (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide

(4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide (PubChem CID 66861782) has the molecular formula C27H25F4N3O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide.

Molecular Properties

Compound Name(4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
PubChem CID66861782
Molecular FormulaC27H25F4N3O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name(4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
SMILESC[C@@H]1C2=C(CC[C@H]2C(=O)N(CCO)Cc2cc(F)c(F)c(F)c2)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C27H25F4N3O2/c1-15-21-13-32-34(19-5-3-18(28)4-6-19)24(21)12-17-2-7-20(25(15)17)27(36)33(8-9-35)14-16-10-22(29)26(31)23(30)11-16/h3-6,10-11,13,15,20,35H,2,7-9,12,14H2,1H3/t15-,20+/m0/s1
InChIKeyQRHAIWYPPOQWPF-MGPUTAFESA-N
XLogP4.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-1-(4-fluorophenyl)-4-methyl-N,N-bis(2-methylpropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66862293
(4R,5R)-N-ethyl-1-(4-fluorophenyl)-4-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66863012
(4R,5R)-N-[2-(1-benzofuran-3-yl)-2-oxoethyl]-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66862715
(4R,5R)-1-(4-fluorophenyl)-N-[(2R)-2-methoxypropyl]-N,4-dimethyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66862168
(4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66861362
(4R,5R)-1-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66861879
(4R,5R)-1-(4-fluorophenyl)-N,4-dimethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide
CID 66861776
N-[4-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]phenyl]acetamide
CID 67199955
(4aR,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4a-methyl-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydrocyclopenta[f]indazole-5-carboxamide
CID 58093595
[4-(benzenesulfonyl)piperidin-1-yl]-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methanone
CID 66862513
2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]methyl]benzamide
CID 67200911
N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]butan-2-yl]pyridine-4-carboxamide
CID 68757022

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?
The IUPAC name of (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide (CID 66861782) is (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide.
What is the SMILES notation for (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?
The canonical SMILES for (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide is C[C@@H]1C2=C(CC[C@H]2C(=O)N(CCO)Cc2cc(F)c(F)c(F)c2)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?
The InChIKey is QRHAIWYPPOQWPF-MGPUTAFESA-N. The full InChI is InChI=1S/C27H25F4N3O2/c1-15-21-13-32-34(19-5-3-18(28)4-6-19)24(21)12-17-2-7-20(25(15)17)27(36)33(8-9-35)14-16-10-22(29)26(31)23(30)11-16/h3-6,10-11,13,15,20,35H,2,7-9,12,14H2,1H3/t15-,20+/m0/s1.
What are the key properties of (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide?
(4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4-methyl-N-[(3,4,5-trifluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazole-5-carboxamide is sourced from PubChem (CID 66861782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).