(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

C27H25F4N3O2 — CID 58093595

IUPAC(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
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2C(=O)N(CCO)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C27H25F4N3O2/c1-27-13-17-14-32-34(20-5-3-19(28)4-6-20)24(17)12-18(27)2-7-21(27)26(36)33(8-9-35)15-16-10-22(29)25(31)23(30)11-16/h3-6,10-12,14,21,35H,2,7-9,13,15H2,1H3/t21-,27+/m1/s1
InChIKeyBKYSMYLYZIBKFM-ZBLYBZFDSA-N
MW499.51 g/mol
LogP4.81
Rot. Bonds6

About (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

(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 (PubChem CID 58093595) has the molecular formula C27H25F4N3O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58093595
Molecular FormulaC27H25F4N3O2
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name(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
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2C(=O)N(CCO)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C27H25F4N3O2/c1-27-13-17-14-32-34(20-5-3-19(28)4-6-20)24(17)12-18(27)2-7-21(27)26(36)33(8-9-35)15-16-10-22(29)25(31)23(30)11-16/h3-6,10-12,14,21,35H,2,7-9,13,15H2,1H3/t21-,27+/m1/s1
InChIKeyBKYSMYLYZIBKFM-ZBLYBZFDSA-N
XLogP4.81
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 ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2C(=O)N(CCO)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of (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?
The InChIKey is BKYSMYLYZIBKFM-ZBLYBZFDSA-N. The full InChI is InChI=1S/C27H25F4N3O2/c1-27-13-17-14-32-34(20-5-3-19(28)4-6-20)24(17)12-18(27)2-7-21(27)26(36)33(8-9-35)15-16-10-22(29)25(31)23(30)11-16/h3-6,10-12,14,21,35H,2,7-9,13,15H2,1H3/t21-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58093595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).