4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C18H21F2N5 — CID 57478013

IUPAC4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C18H21F2N5/c19-16(20)6-5-15(12-3-1-2-4-12)25-10-13(9-24-25)17-14-7-8-21-18(14)23-11-22-17/h7-12,15-16H,1-6H2,(H,21,22,23)
InChIKeyAVBDWSJSKJEDSI-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.60
Rot. Bonds6

About 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 57478013) has the molecular formula C18H21F2N5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID57478013
Molecular FormulaC18H21F2N5
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESFC(F)CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C18H21F2N5/c19-16(20)6-5-15(12-3-1-2-4-12)25-10-13(9-24-25)17-14-7-8-21-18(14)23-11-22-17/h7-12,15-16H,1-6H2,(H,21,22,23)
InChIKeyAVBDWSJSKJEDSI-UHFFFAOYSA-N
XLogP4.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 86613013
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
CID 163860957
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
4-[1-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123660047
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
3-[3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzene-1,2-dicarbonitrile
CID 66820866
2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile
CID 59589249

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 57478013) is 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is FC(F)CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is AVBDWSJSKJEDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5/c19-16(20)6-5-15(12-3-1-2-4-12)25-10-13(9-24-25)17-14-7-8-21-18(14)23-11-22-17/h7-12,15-16H,1-6H2,(H,21,22,23).
What are the key properties of 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 345.40 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 57478013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).