[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

C26H35F2N9O4 — CID 178147275

IUPAC[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)OC4C[C@@H]5CN(C)C[C@@H]5C4)n3)CCC2(F)F)cn1
InChIInChI=1S/C26H35F2N9O4/c1-4-40-22-12-30-21(11-31-22)33-24(38)36(3)19-15-37(8-6-26(19,27)28)23-29-7-5-20(32-23)34-25(39)41-18-9-16-13-35(2)14-17(16)10-18/h5,7,11-12,16-19H,4,6,8-10,13-15H2,1-3H3,(H,30,33,38)(H,29,32,34,39)/t16-,17+,18?,19-/m0/s1
InChIKeySWANQGYODQFWRC-SWDXFRIISA-N
MW575.62 g/mol
LogP2.93
Rot. Bonds7

About [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate

[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (PubChem CID 178147275) has the molecular formula C26H35F2N9O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
PubChem CID178147275
Molecular FormulaC26H35F2N9O4
Molecular Weight575.62 g/mol
Exact Mass575.28
IUPAC Name[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
SMILESCCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)OC4C[C@@H]5CN(C)C[C@@H]5C4)n3)CCC2(F)F)cn1
InChIInChI=1S/C26H35F2N9O4/c1-4-40-22-12-30-21(11-31-22)33-24(38)36(3)19-15-37(8-6-26(19,27)28)23-29-7-5-20(32-23)34-25(39)41-18-9-16-13-35(2)14-17(16)10-18/h5,7,11-12,16-19H,4,6,8-10,13-15H2,1-3H3,(H,30,33,38)(H,29,32,34,39)/t16-,17+,18?,19-/m0/s1
InChIKeySWANQGYODQFWRC-SWDXFRIISA-N
XLogP2.93
TPSA137.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate with MolForge

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Related Compounds

(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147374
[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamic acid;3-methyl-3-azabicyclo[3.1.0]hexane
CID 178147438
[(7S,8aR)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147284
[(7R,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147292
[(2R,4R)-2-ethylpiperidin-4-yl] N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147090
(1,4-dimethylpiperidin-4-yl) N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147203
[(1S,4S,5R)-2-azabicyclo[2.2.1]heptan-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147176
(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl) N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147280
[(2R)-1,2-dimethylpyrrolidin-2-yl]methyl N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147485
ethane;(1-methylpyrrolidin-2-yl)methyl N-[2-[3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147066
cyclopropyl N-[2-[(3R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147183
[(3R,4R)-4-fluoro-1-methylpiperidin-3-yl] N-[2-[(3S,4R)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4-fluoropiperidin-1-yl]pyrimidin-4-yl]carbamate
CID 178147465

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?
The IUPAC name of [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate (CID 178147275) is [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?
The canonical SMILES for [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is CCOc1cnc(NC(=O)N(C)[C@H]2CN(c3nccc(NC(=O)OC4C[C@@H]5CN(C)C[C@@H]5C4)n3)CCC2(F)F)cn1.
What is the InChIKey of [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?
The InChIKey is SWANQGYODQFWRC-SWDXFRIISA-N. The full InChI is InChI=1S/C26H35F2N9O4/c1-4-40-22-12-30-21(11-31-22)33-24(38)36(3)19-15-37(8-6-26(19,27)28)23-29-7-5-20(32-23)34-25(39)41-18-9-16-13-35(2)14-17(16)10-18/h5,7,11-12,16-19H,4,6,8-10,13-15H2,1-3H3,(H,30,33,38)(H,29,32,34,39)/t16-,17+,18?,19-/m0/s1.
What are the key properties of [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate?
[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate has a molecular weight of 575.62 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-[2-[(3S)-3-[(5-ethoxypyrazin-2-yl)carbamoyl-methylamino]-4,4-difluoropiperidin-1-yl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178147275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).