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

C19H20F2N6O2 — CID 155155097

IUPACN-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCC1(CNC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC(F)(F)C1
InChIInChI=1S/C19H20F2N6O2/c1-18(7-19(20,21)8-18)9-23-17(28)14-12-6-27(5-3-13(12)29-26-14)16-11-2-4-22-15(11)24-10-25-16/h2,4,10H,3,5-9H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyMMGDDAGQIJOAQP-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.67
Rot. Bonds4

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

N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 155155097) has the molecular formula C19H20F2N6O2 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-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-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155155097
Molecular FormulaC19H20F2N6O2
Molecular Weight402.41 g/mol
Exact Mass402.16
IUPAC NameN-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESCC1(CNC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC(F)(F)C1
InChIInChI=1S/C19H20F2N6O2/c1-18(7-19(20,21)8-18)9-23-17(28)14-12-6-27(5-3-13(12)29-26-14)16-11-2-4-22-15(11)24-10-25-16/h2,4,10H,3,5-9H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyMMGDDAGQIJOAQP-UHFFFAOYSA-N
XLogP2.67
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-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-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155155097) is N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-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-[(3,3-difluoro-1-methylcyclobutyl)methyl]-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-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is CC1(CNC(=O)c2noc3c2CN(c2ncnc4[nH]ccc24)CC3)CC(F)(F)C1.
What is the InChIKey of N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-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 MMGDDAGQIJOAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O2/c1-18(7-19(20,21)8-18)9-23-17(28)14-12-6-27(5-3-13(12)29-26-14)16-11-2-4-22-15(11)24-10-25-16/h2,4,10H,3,5-9H2,1H3,(H,23,28)(H,22,24,25).
What are the key properties of N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-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 402.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-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 155155097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).