4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

C27H26F3N9O2 — CID 67391009

IUPAC4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3OC(F)(F)F)CC2)C1
InChIInChI=1S/C27H26F3N9O2/c28-27(29,30)41-22-4-2-1-3-21(22)36-25(40)37-11-6-19(7-12-37)38-15-26(16-38,8-9-31)39-14-18(13-35-39)23-20-5-10-32-24(20)34-17-33-23/h1-5,10,13-14,17,19H,6-8,11-12,15-16H2,(H,36,40)(H,32,33,34)
InChIKeyYGGIBMIELOSOBZ-UHFFFAOYSA-N
MW565.56 g/mol
LogP4.34
Rot. Bonds6

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (PubChem CID 67391009) has the molecular formula C27H26F3N9O2 and a molecular weight of 565.56 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
PubChem CID67391009
Molecular FormulaC27H26F3N9O2
Molecular Weight565.56 g/mol
Exact Mass565.22
IUPAC Name4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3OC(F)(F)F)CC2)C1
InChIInChI=1S/C27H26F3N9O2/c28-27(29,30)41-22-4-2-1-3-21(22)36-25(40)37-11-6-19(7-12-37)38-15-26(16-38,8-9-31)39-14-18(13-35-39)23-20-5-10-32-24(20)34-17-33-23/h1-5,10,13-14,17,19H,6-8,11-12,15-16H2,(H,36,40)(H,32,33,34)
InChIKeyYGGIBMIELOSOBZ-UHFFFAOYSA-N
XLogP4.34
TPSA127.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide with MolForge

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Related Compounds

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CID 166072371
CID 166072371
CID 134455487
CID 134455487
CID 134455641
CID 134455641
CID 134455643
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CID 134455656
CID 134455656
CID 134456114
CID 134456114
CID 134456251
CID 134456251
CID 56679089
CID 56679089

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (CID 67391009) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3OC(F)(F)F)CC2)C1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The InChIKey is YGGIBMIELOSOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O2/c28-27(29,30)41-22-4-2-1-3-21(22)36-25(40)37-11-6-19(7-12-37)38-15-26(16-38,8-9-31)39-14-18(13-35-39)23-20-5-10-32-24(20)34-17-33-23/h1-5,10,13-14,17,19H,6-8,11-12,15-16H2,(H,36,40)(H,32,33,34).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide has a molecular weight of 565.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 67391009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).