N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

C18H17F3N6O3 — CID 155155098

IUPACN-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NC1CC(O)(C(F)(F)F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C18H17F3N6O3/c19-18(20,21)17(29)5-9(6-17)25-16(28)13-11-7-27(4-2-12(11)30-26-13)15-10-1-3-22-14(10)23-8-24-15/h1,3,8-9,29H,2,4-7H2,(H,25,28)(H,22,23,24)
InChIKeyDIRYIBNPZPZZRQ-UHFFFAOYSA-N
MW422.37 g/mol
LogP1.69
Rot. Bonds3

About N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 155155098) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155155098
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC NameN-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NC1CC(O)(C(F)(F)F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C18H17F3N6O3/c19-18(20,21)17(29)5-9(6-17)25-16(28)13-11-7-27(4-2-12(11)30-26-13)15-10-1-3-22-14(10)23-8-24-15/h1,3,8-9,29H,2,4-7H2,(H,25,28)(H,22,23,24)
InChIKeyDIRYIBNPZPZZRQ-UHFFFAOYSA-N
XLogP1.69
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155155098) is N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is O=C(NC1CC(O)(C(F)(F)F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is DIRYIBNPZPZZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c19-18(20,21)17(29)5-9(6-17)25-16(28)13-11-7-27(4-2-12(11)30-26-13)15-10-1-3-22-14(10)23-8-24-15/h1,3,8-9,29H,2,4-7H2,(H,25,28)(H,22,23,24).
What are the key properties of N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 422.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 155155098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).