2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C26H24F3N9O — CID 58431384

IUPAC2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C26H24F3N9O/c27-26(28,29)24-32-9-2-20(35-24)23(39)36-10-4-18(5-11-36)37-14-25(15-37,6-7-30)38-12-3-17(13-38)21-19-1-8-31-22(19)34-16-33-21/h1-3,8-9,12-13,16,18H,4-6,10-11,14-15H2,(H,31,33,34)
InChIKeyBVYGMVCQTFVMGF-UHFFFAOYSA-N
MW535.53 g/mol
LogP3.46
Rot. Bonds5

About 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431384) has the molecular formula C26H24F3N9O and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID58431384
Molecular FormulaC26H24F3N9O
Molecular Weight535.53 g/mol
Exact Mass535.21
IUPAC Name2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/C26H24F3N9O/c27-26(28,29)24-32-9-2-20(35-24)23(39)36-10-4-18(5-11-36)37-14-25(15-37,6-7-30)38-12-3-17(13-38)21-19-1-8-31-22(19)34-16-33-21/h1-3,8-9,12-13,16,18H,4-6,10-11,14-15H2,(H,31,33,34)
InChIKeyBVYGMVCQTFVMGF-UHFFFAOYSA-N
XLogP3.46
TPSA119.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 58431384) is 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BVYGMVCQTFVMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N9O/c27-26(28,29)24-32-9-2-20(35-24)23(39)36-10-4-18(5-11-36)37-14-25(15-37,6-7-30)38-12-3-17(13-38)21-19-1-8-31-22(19)34-16-33-21/h1-3,8-9,12-13,16,18H,4-6,10-11,14-15H2,(H,31,33,34).
What are the key properties of 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 535.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]-1-[1-[2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).