2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

C56H60F6N18O2 — CID 158784789

IUPAC2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Nc3cc(CCO)cc(C(F)(F)F)n3)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Nc3cc(CCO)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/2C28H30F3N9O/c2*29-28(30,31)23-11-18(4-10-41)12-24(38-23)37-20-2-8-39(9-3-20)21-13-27(14-21,5-6-32)40-16-19(15-36-40)25-22-1-7-33-26(22)35-17-34-25/h2*1,7,11-12,15-17,20-21,41H,2-5,8-10,13-14H2,(H,37,38)(H,33,34,35)
InChIKeyIRNQPVBXRJKETP-UHFFFAOYSA-N
MW1131.21 g/mol
LogP8.24
Rot. Bonds16

About 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile

2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 158784789) has the molecular formula C56H60F6N18O2 and a molecular weight of 1131.21 g/mol. Its IUPAC name is 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
PubChem CID158784789
Molecular FormulaC56H60F6N18O2
Molecular Weight1131.21 g/mol
Exact Mass1130.51
IUPAC Name2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Nc3cc(CCO)cc(C(F)(F)F)n3)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Nc3cc(CCO)cc(C(F)(F)F)n3)CC2)C1
InChIInChI=1S/2C28H30F3N9O/c2*29-28(30,31)23-11-18(4-10-41)12-24(38-23)37-20-2-8-39(9-3-20)21-13-27(14-21,5-6-32)40-16-19(15-36-40)25-22-1-7-33-26(22)35-17-34-25/h2*1,7,11-12,15-17,20-21,41H,2-5,8-10,13-14H2,(H,37,38)(H,33,34,35)
InChIKeyIRNQPVBXRJKETP-UHFFFAOYSA-N
XLogP8.24
TPSA263.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.21
LogP ≤ 58.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile with MolForge

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Related Compounds

2-[3-[4-[[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89907518
2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89907585
2-[3-[4-[[4-[[(3-hydroxycyclobutyl)amino]methyl]-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89907801
2-[3-[4-(N-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]anilino)piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89908223
2-[3-[4-[[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-2-yl]-methylamino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89908317
2-[3-[4-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89908372
2-[3-[4-[[4-(morpholin-4-ylmethyl)-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89912691
2-[3-[4-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89912703
2-[3-[4-[[4-[[2-hydroxyethyl(methyl)amino]methyl]-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89912725
2-[3-[4-[[6-[[(3-hydroxycyclobutyl)amino]methyl]-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89912727
2-[3-[4-[[4-[(2-hydroxyethylamino)methyl]-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89912734
2-[3-[4-[[4-[(3-hydroxyazetidin-1-yl)methyl]-6-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 89912755

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The IUPAC name of 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile (CID 158784789) is 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Nc3cc(CCO)cc(C(F)(F)F)n3)CC2)C1.N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CC(N2CCC(Nc3cc(CCO)cc(C(F)(F)F)n3)CC2)C1.
What is the InChIKey of 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
The InChIKey is IRNQPVBXRJKETP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30F3N9O/c2*29-28(30,31)23-11-18(4-10-41)12-24(38-23)37-20-2-8-39(9-3-20)21-13-27(14-21,5-6-32)40-16-19(15-36-40)25-22-1-7-33-26(22)35-17-34-25/h2*1,7,11-12,15-17,20-21,41H,2-5,8-10,13-14H2,(H,37,38)(H,33,34,35).
What are the key properties of 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile?
2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 1131.21 g/mol, XLogP of 8.24, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[4-(2-hydroxyethyl)-6-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 158784789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).