N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C21H21F3N8S — CID 139331377

IUPACN-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nsc(-c2ccc3c(-c4nc(N[C@@H]5CC[C@@H](C)NC5)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C21H21F3N8S/c1-10-3-4-12(7-25-10)29-20-27-9-15(21(22,23)24)17(31-20)14-8-26-18-13(14)5-6-16(30-18)19-28-11(2)32-33-19/h5-6,8-10,12,25H,3-4,7H2,1-2H3,(H,26,30)(H,27,29,31)/t10-,12-/m1/s1
InChIKeyLKXUGZTZFSRZCD-ZYHUDNBSSA-N
MW474.52 g/mol
LogP4.42
Rot. Bonds4

About N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 139331377) has the molecular formula C21H21F3N8S and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139331377
Molecular FormulaC21H21F3N8S
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC NameN-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nsc(-c2ccc3c(-c4nc(N[C@@H]5CC[C@@H](C)NC5)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C21H21F3N8S/c1-10-3-4-12(7-25-10)29-20-27-9-15(21(22,23)24)17(31-20)14-8-26-18-13(14)5-6-16(30-18)19-28-11(2)32-33-19/h5-6,8-10,12,25H,3-4,7H2,1-2H3,(H,26,30)(H,27,29,31)/t10-,12-/m1/s1
InChIKeyLKXUGZTZFSRZCD-ZYHUDNBSSA-N
XLogP4.42
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139331377) is N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nsc(-c2ccc3c(-c4nc(N[C@@H]5CC[C@@H](C)NC5)ncc4C(F)(F)F)c[nH]c3n2)n1.
What is the InChIKey of N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LKXUGZTZFSRZCD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C21H21F3N8S/c1-10-3-4-12(7-25-10)29-20-27-9-15(21(22,23)24)17(31-20)14-8-26-18-13(14)5-6-16(30-18)19-28-11(2)32-33-19/h5-6,8-10,12,25H,3-4,7H2,1-2H3,(H,26,30)(H,27,29,31)/t10-,12-/m1/s1.
What are the key properties of N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 474.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6R)-6-methylpiperidin-3-yl]-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 139331377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).