[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C24H24F3N9O2 — CID 71205858

IUPAC[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(CO)nc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H24F3N9O2/c25-24(26,27)23-32-15(12-37)7-19(33-23)22(38)34-5-2-16(3-6-34)35-10-17(11-35)36-9-14(8-31-36)20-18-1-4-28-21(18)30-13-29-20/h1,4,7-9,13,16-17,37H,2-3,5-6,10-12H2,(H,28,29,30)
InChIKeyLDZZMXKIPOMNAQ-UHFFFAOYSA-N
MW527.51 g/mol
LogP2.28
Rot. Bonds5

About [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205858) has the molecular formula C24H24F3N9O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
PubChem CID71205858
Molecular FormulaC24H24F3N9O2
Molecular Weight527.51 g/mol
Exact Mass527.20
IUPAC Name[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc(CO)nc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C24H24F3N9O2/c25-24(26,27)23-32-15(12-37)7-19(33-23)22(38)34-5-2-16(3-6-34)35-10-17(11-35)36-9-14(8-31-36)20-18-1-4-28-21(18)30-13-29-20/h1,4,7-9,13,16-17,37H,2-3,5-6,10-12H2,(H,28,29,30)
InChIKeyLDZZMXKIPOMNAQ-UHFFFAOYSA-N
XLogP2.28
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205858) is [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1cc(CO)nc(C(F)(F)F)n1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is LDZZMXKIPOMNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N9O2/c25-24(26,27)23-32-15(12-37)7-19(33-23)22(38)34-5-2-16(3-6-34)35-10-17(11-35)36-9-14(8-31-36)20-18-1-4-28-21(18)30-13-29-20/h1,4,7-9,13,16-17,37H,2-3,5-6,10-12H2,(H,28,29,30).
What are the key properties of [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?
[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 527.51 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).