[3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

C19H18F2N4O — CID 155952787

IUPAC[3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
SMILESO=C(c1ncnc2[nH]ccc12)N1CCC(Cc2ccc(C(F)F)cc2)C1
InChIInChI=1S/C19H18F2N4O/c20-17(21)14-3-1-12(2-4-14)9-13-6-8-25(10-13)19(26)16-15-5-7-22-18(15)24-11-23-16/h1-5,7,11,13,17H,6,8-10H2,(H,22,23,24)
InChIKeyFMLVSKOMFNSIOK-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.60
Rot. Bonds4

About [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

[3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (PubChem CID 155952787) has the molecular formula C19H18F2N4O and a molecular weight of 356.38 g/mol. Its IUPAC name is [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
PubChem CID155952787
Molecular FormulaC19H18F2N4O
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
SMILESO=C(c1ncnc2[nH]ccc12)N1CCC(Cc2ccc(C(F)F)cc2)C1
InChIInChI=1S/C19H18F2N4O/c20-17(21)14-3-1-12(2-4-14)9-13-6-8-25(10-13)19(26)16-15-5-7-22-18(15)24-11-23-16/h1-5,7,11,13,17H,6,8-10H2,(H,22,23,24)
InChIKeyFMLVSKOMFNSIOK-UHFFFAOYSA-N
XLogP3.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The IUPAC name of [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone (CID 155952787) is [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone.
What is the SMILES notation for [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The canonical SMILES for [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is O=C(c1ncnc2[nH]ccc12)N1CCC(Cc2ccc(C(F)F)cc2)C1.
What is the InChIKey of [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
The InChIKey is FMLVSKOMFNSIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O/c20-17(21)14-3-1-12(2-4-14)9-13-6-8-25(10-13)19(26)16-15-5-7-22-18(15)24-11-23-16/h1-5,7,11,13,17H,6,8-10H2,(H,22,23,24).
What are the key properties of [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone?
[3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone has a molecular weight of 356.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-1-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone is sourced from PubChem (CID 155952787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).