2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C30H33FN8O — CID 123175423

IUPAC2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCC1C=CC(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)=C(F)C(C)=C1
InChIInChI=1S/C30H33FN8O/c1-3-21-4-5-24(26(31)20(2)14-21)29(40)37-12-7-23(8-13-37)38-17-30(18-38,9-10-32)39-16-22(15-36-39)27-25-6-11-33-28(25)35-19-34-27/h4-6,11,14-16,19,21,23H,3,7-9,12-13,17-18H2,1-2H3,(H,33,34,35)
InChIKeyBRZPLKHYYFHHRU-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.50
Rot. Bonds6

About 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 123175423) has the molecular formula C30H33FN8O and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID123175423
Molecular FormulaC30H33FN8O
Molecular Weight540.65 g/mol
Exact Mass540.28
IUPAC Name2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCC1C=CC(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)=C(F)C(C)=C1
InChIInChI=1S/C30H33FN8O/c1-3-21-4-5-24(26(31)20(2)14-21)29(40)37-12-7-23(8-13-37)38-17-30(18-38,9-10-32)39-16-22(15-36-39)27-25-6-11-33-28(25)35-19-34-27/h4-6,11,14-16,19,21,23H,3,7-9,12-13,17-18H2,1-2H3,(H,33,34,35)
InChIKeyBRZPLKHYYFHHRU-UHFFFAOYSA-N
XLogP4.50
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

Itacitinib
CID 53380437
3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
N-[(2r)-1-(3-Cyanoazetidin-1-Yl)-1-Oxidanylidene-Propan-2-Yl]-2-(6-Fluoranyl-1-Methyl-Indazol-3-Yl)-5h-Pyrrolo[2,3-B]pyrazine-7-Carboxamide
CID 71285696
5-methyl-2-[(1S)-1-[[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73775931
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[1-(2-methylpropyl)piperidin-4-yl]acetamide
CID 135142442
Itacitinib adipate
CID 67390313
4-{3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-1-yl}-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 58431300
3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-1-[1-[[2-(trifluoromethyl)-4-pyrimidinyl]carbonyl]-4-piperidinyl]-3-azetidineacetonitrile
CID 67391950
3-[(3R,4R)-4-methyl-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]-3-oxopropanenitrile
CID 60165955
5-[[(3R,4S)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624710
5-[[(3R,4R)-3-fluoropiperidin-4-yl]methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624711
5-[(4-fluoropiperidin-4-yl)methylamino]-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624712

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 123175423) is 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCC1C=CC(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)=C(F)C(C)=C1.
What is the InChIKey of 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BRZPLKHYYFHHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O/c1-3-21-4-5-24(26(31)20(2)14-21)29(40)37-12-7-23(8-13-37)38-17-30(18-38,9-10-32)39-16-22(15-36-39)27-25-6-11-33-28(25)35-19-34-27/h4-6,11,14-16,19,21,23H,3,7-9,12-13,17-18H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 540.65 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(5-ethyl-2-fluoro-3-methylcyclohepta-1,3,6-triene-1-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 123175423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).