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

C20H18F3N7S — CID 139335764

IUPACN-cyclopentyl-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(NC5CCCC5)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C20H18F3N7S/c1-10-26-18(31-30-10)15-7-6-12-13(8-24-17(12)28-15)16-14(20(21,22)23)9-25-19(29-16)27-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyKAQPMZLLEQXQLG-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.22
Rot. Bonds4

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

N-cyclopentyl-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 139335764) has the molecular formula C20H18F3N7S and a molecular weight of 445.47 g/mol. Its IUPAC name is N-cyclopentyl-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-cyclopentyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139335764
Molecular FormulaC20H18F3N7S
Molecular Weight445.47 g/mol
Exact Mass445.13
IUPAC NameN-cyclopentyl-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(NC5CCCC5)ncc4C(F)(F)F)c[nH]c3n2)n1
InChIInChI=1S/C20H18F3N7S/c1-10-26-18(31-30-10)15-7-6-12-13(8-24-17(12)28-15)16-14(20(21,22)23)9-25-19(29-16)27-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyKAQPMZLLEQXQLG-UHFFFAOYSA-N
XLogP5.22
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-cyclopentyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-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-cyclopentyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 139335764) is N-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(NC5CCCC5)ncc4C(F)(F)F)c[nH]c3n2)n1.
What is the InChIKey of N-cyclopentyl-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 KAQPMZLLEQXQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7S/c1-10-26-18(31-30-10)15-7-6-12-13(8-24-17(12)28-15)16-14(20(21,22)23)9-25-19(29-16)27-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,24,28)(H,25,27,29).
What are the key properties of N-cyclopentyl-4-[6-(3-methyl-1,2,4-thiadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-cyclopentyl-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 445.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-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 139335764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).