(3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C25H30F3N5O6 — CID 175537467

IUPAC(3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1cccnc1NC(=O)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C25H30F3N5O6/c1-13-4-3-8-29-20(13)32-23(37)24(38)33-11-15-5-2-6-16(15)19(33)22(36)31-17(10-14-7-9-30-21(14)35)18(34)12-39-25(26,27)28/h3-4,8,14-17,19H,2,5-7,9-12H2,1H3,(H,30,35)(H,31,36)(H,29,32,37)/t14?,15?,16?,17?,19-/m0/s1
InChIKeyZLJFUFGBVDFPBW-JXDCGSQQSA-N
MW553.54 g/mol
LogP1.07
Rot. Bonds8

About (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 175537467) has the molecular formula C25H30F3N5O6 and a molecular weight of 553.54 g/mol. Its IUPAC name is (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID175537467
Molecular FormulaC25H30F3N5O6
Molecular Weight553.54 g/mol
Exact Mass553.21
IUPAC Name(3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCc1cccnc1NC(=O)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC1CCNC1=O)C(=O)COC(F)(F)F
InChIInChI=1S/C25H30F3N5O6/c1-13-4-3-8-29-20(13)32-23(37)24(38)33-11-15-5-2-6-16(15)19(33)22(36)31-17(10-14-7-9-30-21(14)35)18(34)12-39-25(26,27)28/h3-4,8,14-17,19H,2,5-7,9-12H2,1H3,(H,30,35)(H,31,36)(H,29,32,37)/t14?,15?,16?,17?,19-/m0/s1
InChIKeyZLJFUFGBVDFPBW-JXDCGSQQSA-N
XLogP1.07
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 175537467) is (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is Cc1cccnc1NC(=O)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC1CCNC1=O)C(=O)COC(F)(F)F.
What is the InChIKey of (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is ZLJFUFGBVDFPBW-JXDCGSQQSA-N. The full InChI is InChI=1S/C25H30F3N5O6/c1-13-4-3-8-29-20(13)32-23(37)24(38)33-11-15-5-2-6-16(15)19(33)22(36)31-17(10-14-7-9-30-21(14)35)18(34)12-39-25(26,27)28/h3-4,8,14-17,19H,2,5-7,9-12H2,1H3,(H,30,35)(H,31,36)(H,29,32,37)/t14?,15?,16?,17?,19-/m0/s1.
What are the key properties of (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 553.54 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoacetyl]-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(trifluoromethoxy)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 175537467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).