(3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C17H18N6O — CID 73425520

IUPAC(3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CC[C@H](C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H18N6O/c18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21)/t11?,13?,15-/m1/s1
InChIKeyPEDGDCYQFZPRCX-ABIUDSBCSA-N
MW322.37 g/mol
LogP2.44
Rot. Bonds4

About (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

(3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 73425520) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID73425520
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name(3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CC[C@H](C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H18N6O/c18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21)/t11?,13?,15-/m1/s1
InChIKeyPEDGDCYQFZPRCX-ABIUDSBCSA-N
XLogP2.44
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 73425520) is (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CC[C@H](C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is PEDGDCYQFZPRCX-ABIUDSBCSA-N. The full InChI is InChI=1S/C17H18N6O/c18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16/h4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21)/t11?,13?,15-/m1/s1.
What are the key properties of (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
(3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 322.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-hydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 73425520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).