(5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide

C27H30FN5O2 — CID 165138345

IUPAC(5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC3(CC3)N2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C27H30FN5O2/c1-17(2)21-9-8-19(14-22(21)28)25(18-6-4-3-5-7-18)30-26(35)23-10-11-27(12-13-27)33(23)24(34)15-20-16-29-32-31-20/h3-9,14,16-17,23,25H,10-13,15H2,1-2H3,(H,30,35)(H,29,31,32)/t23-,25-/m0/s1
InChIKeyUGMIGRQXSXGGBV-ZCYQVOJMSA-N
MW475.57 g/mol
LogP4.04
Rot. Bonds7

About (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide

(5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 165138345) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide
PubChem CID165138345
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name(5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC3(CC3)N2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F
InChIInChI=1S/C27H30FN5O2/c1-17(2)21-9-8-19(14-22(21)28)25(18-6-4-3-5-7-18)30-26(35)23-10-11-27(12-13-27)33(23)24(34)15-20-16-29-32-31-20/h3-9,14,16-17,23,25H,10-13,15H2,1-2H3,(H,30,35)(H,29,31,32)/t23-,25-/m0/s1
InChIKeyUGMIGRQXSXGGBV-ZCYQVOJMSA-N
XLogP4.04
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide with MolForge

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Related Compounds

(2S,4R)-4-fluoro-N-[(S)-phenyl[4-(propan-2-yl)phenyl]methyl]-1-[2-(1H-1,2,3-triazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139769
(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
CID 131955087
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138530
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(1-methyltriazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138556
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138612
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 165138689
(2S,4R)-N-[(S)-(4-tert-butyl-3-fluorophenyl)-phenylmethyl]-4-fluoro-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138846
(2S,4R)-1-[2-[5-(acetamidomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138874
(2S,4R)-1-[2-[5-(aminomethyl)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138977
(2S,4R,5S)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139015
(2S,4R)-4-fluoro-N-[(3-fluoro-5-methyl-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139102
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-[5-(trifluoromethyl)-2H-triazol-4-yl]acetyl]pyrrolidine-2-carboxamide
CID 165139187

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide (CID 165138345) is (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC3(CC3)N2C(=O)Cc2cn[nH]n2)c2ccccc2)cc1F.
What is the InChIKey of (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is UGMIGRQXSXGGBV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-17(2)21-9-8-19(14-22(21)28)25(18-6-4-3-5-7-18)30-26(35)23-10-11-27(12-13-27)33(23)24(34)15-20-16-29-32-31-20/h3-9,14,16-17,23,25H,10-13,15H2,1-2H3,(H,30,35)(H,29,31,32)/t23-,25-/m0/s1.
What are the key properties of (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide?
(5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-4-[2-(2H-triazol-4-yl)acetyl]-4-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 165138345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).