(3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide

C28H31F4N5O3 — CID 171567092

IUPAC(3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2(CCCC2)C[C@H]1C(=O)NC(C#N)c1cncc2cc(F)ccc12
InChIInChI=1S/C28H31F4N5O3/c1-26(2,3)22(36-25(40)28(30,31)32)24(39)37-15-27(8-4-5-9-27)11-21(37)23(38)35-20(12-33)19-14-34-13-16-10-17(29)6-7-18(16)19/h6-7,10,13-14,20-22H,4-5,8-9,11,15H2,1-3H3,(H,35,38)(H,36,40)/t20?,21-,22?/m0/s1
InChIKeyJPXXPBFMWRUVLH-ORFBVSJDSA-N
MW561.58 g/mol
LogP4.31
Rot. Bonds5

About (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide

(3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide (PubChem CID 171567092) has the molecular formula C28H31F4N5O3 and a molecular weight of 561.58 g/mol. Its IUPAC name is (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide
PubChem CID171567092
Molecular FormulaC28H31F4N5O3
Molecular Weight561.58 g/mol
Exact Mass561.24
IUPAC Name(3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2(CCCC2)C[C@H]1C(=O)NC(C#N)c1cncc2cc(F)ccc12
InChIInChI=1S/C28H31F4N5O3/c1-26(2,3)22(36-25(40)28(30,31)32)24(39)37-15-27(8-4-5-9-27)11-21(37)23(38)35-20(12-33)19-14-34-13-16-10-17(29)6-7-18(16)19/h6-7,10,13-14,20-22H,4-5,8-9,11,15H2,1-3H3,(H,35,38)(H,36,40)/t20?,21-,22?/m0/s1
InChIKeyJPXXPBFMWRUVLH-ORFBVSJDSA-N
XLogP4.31
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide with MolForge

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Related Compounds

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-4-carboxamide
CID 71655624
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]isoquinoline-5-carboxamide
CID 71655626
US9346814, Ref Cmpd No 8
CID 78140062
(2S)-1-[(1R)-1-(2-fluorophenyl)-2-(methylamino)-2-oxoethyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 75411453
US9346814, Ref Cmpd No 10
CID 78140064
US20240336610, Example 14
CID 167451190
US20240336610, Example 22
CID 167451192
US20240336610, Example 12
CID 167451196
US20240336610, Example 29
CID 167451200
US20240336610, Example 33
CID 167451211
US20240336610, Example 36
CID 167993661
US20240336610, Example 7
CID 172186588

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide?
The IUPAC name of (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide (CID 171567092) is (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide.
What is the SMILES notation for (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide?
The canonical SMILES for (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2(CCCC2)C[C@H]1C(=O)NC(C#N)c1cncc2cc(F)ccc12.
What is the InChIKey of (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide?
The InChIKey is JPXXPBFMWRUVLH-ORFBVSJDSA-N. The full InChI is InChI=1S/C28H31F4N5O3/c1-26(2,3)22(36-25(40)28(30,31)32)24(39)37-15-27(8-4-5-9-27)11-21(37)23(38)35-20(12-33)19-14-34-13-16-10-17(29)6-7-18(16)19/h6-7,10,13-14,20-22H,4-5,8-9,11,15H2,1-3H3,(H,35,38)(H,36,40)/t20?,21-,22?/m0/s1.
What are the key properties of (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide?
(3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[cyano-(7-fluoroisoquinolin-4-yl)methyl]-2-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2-azaspiro[4.4]nonane-3-carboxamide is sourced from PubChem (CID 171567092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).