(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone

C25H29F3N6O2 — CID 142751811

IUPAC(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
SMILESCC1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)CC1
InChIInChI=1S/C25H29F3N6O2/c1-24(36)6-9-34(10-7-24)22(35)15-4-5-17-18(13-30-20(17)11-15)21-19(25(26,27)28)14-31-23(33-21)32-16-3-2-8-29-12-16/h4-5,11,13-14,16,29-30,36H,2-3,6-10,12H2,1H3,(H,31,32,33)/t16-/m0/s1
InChIKeyZNXLTLNJAJGULG-INIZCTEOSA-N
MW502.54 g/mol
LogP3.79
Rot. Bonds4

About (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone

(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone (PubChem CID 142751811) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
PubChem CID142751811
Molecular FormulaC25H29F3N6O2
Molecular Weight502.54 g/mol
Exact Mass502.23
IUPAC Name(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
SMILESCC1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)CC1
InChIInChI=1S/C25H29F3N6O2/c1-24(36)6-9-34(10-7-24)22(35)15-4-5-17-18(13-30-20(17)11-15)21-19(25(26,27)28)14-31-23(33-21)32-16-3-2-8-29-12-16/h4-5,11,13-14,16,29-30,36H,2-3,6-10,12H2,1H3,(H,31,32,33)/t16-/m0/s1
InChIKeyZNXLTLNJAJGULG-INIZCTEOSA-N
XLogP3.79
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone with MolForge

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Related Compounds

[(3R)-3-ethyl-3-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 145444166
[(4R)-3,3-difluoro-4-hydroxypyrrolidin-1-yl]-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751844
3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]benzamide
CID 162672937
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159
tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751842
3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol
CID 167142654
1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]pyrrolidin-2-one
CID 169428858
4-[6-(3H-benzimidazol-5-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162664096
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
3-[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-c]azepin-8-one
CID 171102504
tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
The IUPAC name of (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone (CID 142751811) is (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone.
What is the SMILES notation for (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
The canonical SMILES for (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone is CC1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)CC1.
What is the InChIKey of (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
The InChIKey is ZNXLTLNJAJGULG-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c1-24(36)6-9-34(10-7-24)22(35)15-4-5-17-18(13-30-20(17)11-15)21-19(25(26,27)28)14-31-23(33-21)32-16-3-2-8-29-12-16/h4-5,11,13-14,16,29-30,36H,2-3,6-10,12H2,1H3,(H,31,32,33)/t16-/m0/s1.
What are the key properties of (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone?
(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone has a molecular weight of 502.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone is sourced from PubChem (CID 142751811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).