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

C17H16F2N6O2 — CID 155155128

IUPACN-[(2,2-difluorocyclopropyl)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(NCC1CC1(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C17H16F2N6O2/c18-17(19)5-9(17)6-21-16(26)13-11-7-25(4-2-12(11)27-24-13)15-10-1-3-20-14(10)22-8-23-15/h1,3,8-9H,2,4-7H2,(H,21,26)(H,20,22,23)
InChIKeyDETYOJIWDHTIRN-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.89
Rot. Bonds4

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

N-[(2,2-difluorocyclopropyl)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 155155128) has the molecular formula C17H16F2N6O2 and a molecular weight of 374.35 g/mol. Its IUPAC name is N-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155155128
Molecular FormulaC17H16F2N6O2
Molecular Weight374.35 g/mol
Exact Mass374.13
IUPAC NameN-[(2,2-difluorocyclopropyl)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(NCC1CC1(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C17H16F2N6O2/c18-17(19)5-9(17)6-21-16(26)13-11-7-25(4-2-12(11)27-24-13)15-10-1-3-20-14(10)22-8-23-15/h1,3,8-9H,2,4-7H2,(H,21,26)(H,20,22,23)
InChIKeyDETYOJIWDHTIRN-UHFFFAOYSA-N
XLogP1.89
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155155128) is N-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)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(NCC1CC1(F)F)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of N-[(2,2-difluorocyclopropyl)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 DETYOJIWDHTIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O2/c18-17(19)5-9(17)6-21-16(26)13-11-7-25(4-2-12(11)27-24-13)15-10-1-3-20-14(10)22-8-23-15/h1,3,8-9H,2,4-7H2,(H,21,26)(H,20,22,23).
What are the key properties of N-[(2,2-difluorocyclopropyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
N-[(2,2-difluorocyclopropyl)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 374.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluorocyclopropyl)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 155155128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).