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

C19H20F2N6O3 — CID 155155060

IUPACN-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NCCC1(O)CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C19H20F2N6O3/c20-19(21)8-18(29,9-19)3-5-23-17(28)14-12-7-27(6-2-13(12)30-26-14)16-11-1-4-22-15(11)24-10-25-16/h1,4,10,29H,2-3,5-9H2,(H,23,28)(H,22,24,25)
InChIKeySHECAYUKQQNNIW-UHFFFAOYSA-N
MW418.40 g/mol
LogP1.79
Rot. Bonds5

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

N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 155155060) has the molecular formula C19H20F2N6O3 and a molecular weight of 418.40 g/mol. Its IUPAC name is N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-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-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID155155060
Molecular FormulaC19H20F2N6O3
Molecular Weight418.40 g/mol
Exact Mass418.16
IUPAC NameN-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NCCC1(O)CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2
InChIInChI=1S/C19H20F2N6O3/c20-19(21)8-18(29,9-19)3-5-23-17(28)14-12-7-27(6-2-13(12)30-26-14)16-11-1-4-22-15(11)24-10-25-16/h1,4,10,29H,2-3,5-9H2,(H,23,28)(H,22,24,25)
InChIKeySHECAYUKQQNNIW-UHFFFAOYSA-N
XLogP1.79
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-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-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 155155060) is N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-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-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-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-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-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(NCCC1(O)CC(F)(F)C1)c1noc2c1CN(c1ncnc3[nH]ccc13)CC2.
What is the InChIKey of N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-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 SHECAYUKQQNNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O3/c20-19(21)8-18(29,9-19)3-5-23-17(28)14-12-7-27(6-2-13(12)30-26-14)16-11-1-4-22-15(11)24-10-25-16/h1,4,10,29H,2-3,5-9H2,(H,23,28)(H,22,24,25).
What are the key properties of N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-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 418.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethyl]-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 155155060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).