N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide

C28H30FN5O2 — CID 163455179

IUPACN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(F)ccc1N1CCC(CNC(=O)C2(C3(C(=O)N4Cc5cccnc5C4)CC3)CC2)CC1
InChIInChI=1S/C28H30FN5O2/c29-22-3-4-24(21(14-22)15-30)33-12-5-19(6-13-33)16-32-25(35)27(7-8-27)28(9-10-28)26(36)34-17-20-2-1-11-31-23(20)18-34/h1-4,11,14,19H,5-10,12-13,16-18H2,(H,32,35)
InChIKeyBJVGPTCCUWNLRZ-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.53
Rot. Bonds6

About N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide

N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide (PubChem CID 163455179) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide
PubChem CID163455179
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC NameN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide
SMILESN#Cc1cc(F)ccc1N1CCC(CNC(=O)C2(C3(C(=O)N4Cc5cccnc5C4)CC3)CC2)CC1
InChIInChI=1S/C28H30FN5O2/c29-22-3-4-24(21(14-22)15-30)33-12-5-19(6-13-33)16-32-25(35)27(7-8-27)28(9-10-28)26(36)34-17-20-2-1-11-31-23(20)18-34/h1-4,11,14,19H,5-10,12-13,16-18H2,(H,32,35)
InChIKeyBJVGPTCCUWNLRZ-UHFFFAOYSA-N
XLogP3.53
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]formamide;(2R,3S)-1-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2,3-dihydroxybutan-1-one
CID 143478678
1-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 121109003
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2,4-difluorophenyl)oxamide
CID 121107759
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 131912368
[(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate
CID 58923075
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]cyclobutanecarboxamide
CID 121108857
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 121107742
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N-ethyloxamide
CID 121107725
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]oxamide
CID 73167597
N-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-3,4-dimethylbenzamide
CID 121108885

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide (CID 163455179) is N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide is N#Cc1cc(F)ccc1N1CCC(CNC(=O)C2(C3(C(=O)N4Cc5cccnc5C4)CC3)CC2)CC1.
What is the InChIKey of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide?
The InChIKey is BJVGPTCCUWNLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-22-3-4-24(21(14-22)15-30)33-12-5-19(6-13-33)16-32-25(35)27(7-8-27)28(9-10-28)26(36)34-17-20-2-1-11-31-23(20)18-34/h1-4,11,14,19H,5-10,12-13,16-18H2,(H,32,35).
What are the key properties of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide?
N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-1-[1-(5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl)cyclopropyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163455179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).