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

C18H18F2N6O2 — CID 155155100

IUPACN-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C18H18F2N6O2/c19-18(20)5-10(6-18)7-22-17(27)14-12-8-26(4-2-13(12)28-25-14)16-11-1-3-21-15(11)23-9-24-16/h1,3,9-10H,2,4-8H2,(H,22,27)(H,21,23,24)
InChIKeyRZOKQTAGBJSOSB-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.28
Rot. Bonds4

About N-[(3,3-difluorocyclobutyl)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-difluorocyclobutyl)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 155155100) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)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-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155155100
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC NameN-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C18H18F2N6O2/c19-18(20)5-10(6-18)7-22-17(27)14-12-8-26(4-2-13(12)28-25-14)16-11-1-3-21-15(11)23-9-24-16/h1,3,9-10H,2,4-8H2,(H,22,27)(H,21,23,24)
InChIKeyRZOKQTAGBJSOSB-UHFFFAOYSA-N
XLogP2.28
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclobutyl)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-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155155100) is N-[(3,3-difluorocyclobutyl)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-difluorocyclobutyl)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-difluorocyclobutyl)methyl]-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(NCC1CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of N-[(3,3-difluorocyclobutyl)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 RZOKQTAGBJSOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c19-18(20)5-10(6-18)7-22-17(27)14-12-8-26(4-2-13(12)28-25-14)16-11-1-3-21-15(11)23-9-24-16/h1,3,9-10H,2,4-8H2,(H,22,27)(H,21,23,24).
What are the key properties of N-[(3,3-difluorocyclobutyl)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-difluorocyclobutyl)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 388.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclobutyl)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 155155100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).