(3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

C23H28F3N9O — CID 46856245

IUPAC(3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESNc1nc(-c2ccc3c(N)n[nH]c3c2)nc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C23H28F3N9O/c24-23(25,26)17-9-7-13(20(36)29-14-4-2-1-3-5-14)11-35(17)22-31-19(30-21(28)32-22)12-6-8-15-16(10-12)33-34-18(15)27/h6,8,10,13-14,17H,1-5,7,9,11H2,(H,29,36)(H3,27,33,34)(H2,28,30,31,32)/t13-,17-/m0/s1
InChIKeySYDUFPPAYWLQBM-GUYCJALGSA-N
MW503.53 g/mol
LogP3.18
Rot. Bonds4

About (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

(3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 46856245) has the molecular formula C23H28F3N9O and a molecular weight of 503.53 g/mol. Its IUPAC name is (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID46856245
Molecular FormulaC23H28F3N9O
Molecular Weight503.53 g/mol
Exact Mass503.24
IUPAC Name(3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESNc1nc(-c2ccc3c(N)n[nH]c3c2)nc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C23H28F3N9O/c24-23(25,26)17-9-7-13(20(36)29-14-4-2-1-3-5-14)11-35(17)22-31-19(30-21(28)32-22)12-6-8-15-16(10-12)33-34-18(15)27/h6,8,10,13-14,17H,1-5,7,9,11H2,(H,29,36)(H3,27,33,34)(H2,28,30,31,32)/t13-,17-/m0/s1
InChIKeySYDUFPPAYWLQBM-GUYCJALGSA-N
XLogP3.18
TPSA151.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 46856245) is (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is Nc1nc(-c2ccc3c(N)n[nH]c3c2)nc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1.
What is the InChIKey of (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is SYDUFPPAYWLQBM-GUYCJALGSA-N. The full InChI is InChI=1S/C23H28F3N9O/c24-23(25,26)17-9-7-13(20(36)29-14-4-2-1-3-5-14)11-35(17)22-31-19(30-21(28)32-22)12-6-8-15-16(10-12)33-34-18(15)27/h6,8,10,13-14,17H,1-5,7,9,11H2,(H,29,36)(H3,27,33,34)(H2,28,30,31,32)/t13-,17-/m0/s1.
What are the key properties of (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
(3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-[4-amino-6-(3-amino-1H-indazol-6-yl)-1,3,5-triazin-2-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 46856245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).