2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C21H23F2N7O3 — CID 166178151

IUPAC2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESC[C@H](C(F)F)n1cc(Nc2ncc3cc(C#N)n([C@H]4COC[C@@H]4C)c3n2)c(OC2COC2)n1
InChIInChI=1S/C21H23F2N7O3/c1-11-7-31-10-17(11)30-14(4-24)3-13-5-25-21(27-19(13)30)26-16-6-29(12(2)18(22)23)28-20(16)33-15-8-32-9-15/h3,5-6,11-12,15,17-18H,7-10H2,1-2H3,(H,25,26,27)/t11-,12+,17-/m0/s1
InChIKeyIDMWRZBIQSWWLI-JKDFXYPNSA-N
MW459.46 g/mol
LogP3.05
Rot. Bonds7

About 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166178151) has the molecular formula C21H23F2N7O3 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID166178151
Molecular FormulaC21H23F2N7O3
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESC[C@H](C(F)F)n1cc(Nc2ncc3cc(C#N)n([C@H]4COC[C@@H]4C)c3n2)c(OC2COC2)n1
InChIInChI=1S/C21H23F2N7O3/c1-11-7-31-10-17(11)30-14(4-24)3-13-5-25-21(27-19(13)30)26-16-6-29(12(2)18(22)23)28-20(16)33-15-8-32-9-15/h3,5-6,11-12,15,17-18H,7-10H2,1-2H3,(H,25,26,27)/t11-,12+,17-/m0/s1
InChIKeyIDMWRZBIQSWWLI-JKDFXYPNSA-N
XLogP3.05
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166178151) is 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is C[C@H](C(F)F)n1cc(Nc2ncc3cc(C#N)n([C@H]4COC[C@@H]4C)c3n2)c(OC2COC2)n1.
What is the InChIKey of 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is IDMWRZBIQSWWLI-JKDFXYPNSA-N. The full InChI is InChI=1S/C21H23F2N7O3/c1-11-7-31-10-17(11)30-14(4-24)3-13-5-25-21(27-19(13)30)26-16-6-29(12(2)18(22)23)28-20(16)33-15-8-32-9-15/h3,5-6,11-12,15,17-18H,7-10H2,1-2H3,(H,25,26,27)/t11-,12+,17-/m0/s1.
What are the key properties of 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 459.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2R)-1,1-difluoropropan-2-yl]-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166178151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).