tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

C33H45N7O2 — CID 118115456

IUPACtert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCCN2c1cnc(C#N)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
InChIInChI=1S/C33H45N7O2/c1-33(2,3)42-32(41)40-20-16-29-28(40)9-6-17-39(29)30-22-35-27(21-34)31(37-30)36-25-12-10-23(11-13-25)24-14-18-38(19-15-24)26-7-4-5-8-26/h10-13,22,24,26,28-29H,4-9,14-20H2,1-3H3,(H,36,37)/t28-,29-/m1/s1
InChIKeyHPTIHKIFXIQMTA-FQLXRVMXSA-N
MW571.77 g/mol
LogP6.19
Rot. Bonds5

About tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 118115456) has the molecular formula C33H45N7O2 and a molecular weight of 571.77 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID118115456
Molecular FormulaC33H45N7O2
Molecular Weight571.77 g/mol
Exact Mass571.36
IUPAC Nametert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCCN2c1cnc(C#N)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
InChIInChI=1S/C33H45N7O2/c1-33(2,3)42-32(41)40-20-16-29-28(40)9-6-17-39(29)30-22-35-27(21-34)31(37-30)36-25-12-10-23(11-13-25)24-14-18-38(19-15-24)26-7-4-5-8-26/h10-13,22,24,26,28-29H,4-9,14-20H2,1-3H3,(H,36,37)/t28-,29-/m1/s1
InChIKeyHPTIHKIFXIQMTA-FQLXRVMXSA-N
XLogP6.19
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-6-cyclopentyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129156462
tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
CID 118114742
tert-butyl N-[1-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-2-methylpiperidin-3-yl]carbamate
CID 123872529
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[1-(cyclopropanecarbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]pyrazine-2-carboxamide
CID 123781939
tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150169441
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[3-(dimethylcarbamoylamino)-2-methylpiperidin-1-yl]pyrazine-2-carboxamide
CID 123227868
5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-chloro-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carbonitrile;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carbonitrile;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3R)-2,3-dimethylpiperidin-1-yl]pyrazine-2-carboxamide;(2R,3R)-2,3-dimethylpiperidine;2-[(2R,3R)-2,3-dimethylpiperidin-1-yl]-1-phenylethanone
CID 161226061
tert-butyl 7-[4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 146558569
5-[(2S,3R)-3-benzamido-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
CID 118114547
tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate
CID 118143117
4-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
CID 175169480
3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[3-(propanoylamino)piperidin-1-yl]pyrazine-2-carboxamide
CID 118115244

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (CID 118115456) is tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCCN2c1cnc(C#N)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1.
What is the InChIKey of tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is HPTIHKIFXIQMTA-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H45N7O2/c1-33(2,3)42-32(41)40-20-16-29-28(40)9-6-17-39(29)30-22-35-27(21-34)31(37-30)36-25-12-10-23(11-13-25)24-14-18-38(19-15-24)26-7-4-5-8-26/h10-13,22,24,26,28-29H,4-9,14-20H2,1-3H3,(H,36,37)/t28-,29-/m1/s1.
What are the key properties of tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 571.77 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-4-[5-cyano-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 118115456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).