(3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid

C30H34F3N5O3 — CID 122190364

IUPAC(3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(-n2cc3c(n2)CCCC3)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cn1
InChIInChI=1S/C30H34F3N5O3/c1-19-15-23(38-18-21-5-2-3-7-25(21)36-38)9-10-24(19)26(12-13-30(31,32)33)35-27-11-8-20(16-34-27)28(39)37-14-4-6-22(17-37)29(40)41/h8-11,15-16,18,22,26H,2-7,12-14,17H2,1H3,(H,34,35)(H,40,41)/t22-,26?/m1/s1
InChIKeyJNFRSIVSORDPKM-FPSALIRRSA-N
MW569.63 g/mol
LogP5.89
Rot. Bonds8

About (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid

(3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122190364) has the molecular formula C30H34F3N5O3 and a molecular weight of 569.63 g/mol. Its IUPAC name is (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID122190364
Molecular FormulaC30H34F3N5O3
Molecular Weight569.63 g/mol
Exact Mass569.26
IUPAC Name(3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(-n2cc3c(n2)CCCC3)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cn1
InChIInChI=1S/C30H34F3N5O3/c1-19-15-23(38-18-21-5-2-3-7-25(21)36-38)9-10-24(19)26(12-13-30(31,32)33)35-27-11-8-20(16-34-27)28(39)37-14-4-6-22(17-37)29(40)41/h8-11,15-16,18,22,26H,2-7,12-14,17H2,1H3,(H,34,35)(H,40,41)/t22-,26?/m1/s1
InChIKeyJNFRSIVSORDPKM-FPSALIRRSA-N
XLogP5.89
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid (CID 122190364) is (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid is Cc1cc(-n2cc3c(n2)CCCC3)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cn1.
What is the InChIKey of (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is JNFRSIVSORDPKM-FPSALIRRSA-N. The full InChI is InChI=1S/C30H34F3N5O3/c1-19-15-23(38-18-21-5-2-3-7-25(21)36-38)9-10-24(19)26(12-13-30(31,32)33)35-27-11-8-20(16-34-27)28(39)37-14-4-6-22(17-37)29(40)41/h8-11,15-16,18,22,26H,2-7,12-14,17H2,1H3,(H,34,35)(H,40,41)/t22-,26?/m1/s1.
What are the key properties of (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid?
(3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 569.63 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[[4,4,4-trifluoro-1-[2-methyl-4-(4,5,6,7-tetrahydroindazol-2-yl)phenyl]butyl]amino]pyridine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122190364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).