(3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C25H26ClF3N4O2 — CID 170331057

IUPAC(3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)C1)[C@@H](c1ccc(NC2Cc3ccc(Cl)c(C4CC4)c3C2)cn1)C(F)(F)F
InChIInChI=1S/C25H26ClF3N4O2/c1-33(24(35)15-9-21(34)31-11-15)23(25(27,28)29)20-7-5-16(12-30-20)32-17-8-14-4-6-19(26)22(13-2-3-13)18(14)10-17/h4-7,12-13,15,17,23,32H,2-3,8-11H2,1H3,(H,31,34)/t15-,17?,23-/m0/s1
InChIKeyGBSLCLGDPUEAJH-UQJQWXOYSA-N
MW506.96 g/mol
LogP4.39
Rot. Bonds6

About (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 170331057) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID170331057
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name(3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)C1)[C@@H](c1ccc(NC2Cc3ccc(Cl)c(C4CC4)c3C2)cn1)C(F)(F)F
InChIInChI=1S/C25H26ClF3N4O2/c1-33(24(35)15-9-21(34)31-11-15)23(25(27,28)29)20-7-5-16(12-30-20)32-17-8-14-4-6-19(26)22(13-2-3-13)18(14)10-17/h4-7,12-13,15,17,23,32H,2-3,8-11H2,1H3,(H,31,34)/t15-,17?,23-/m0/s1
InChIKeyGBSLCLGDPUEAJH-UQJQWXOYSA-N
XLogP4.39
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 170331057) is (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(C(=O)[C@@H]1CNC(=O)C1)[C@@H](c1ccc(NC2Cc3ccc(Cl)c(C4CC4)c3C2)cn1)C(F)(F)F.
What is the InChIKey of (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GBSLCLGDPUEAJH-UQJQWXOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-33(24(35)15-9-21(34)31-11-15)23(25(27,28)29)20-7-5-16(12-30-20)32-17-8-14-4-6-19(26)22(13-2-3-13)18(14)10-17/h4-7,12-13,15,17,23,32H,2-3,8-11H2,1H3,(H,31,34)/t15-,17?,23-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 506.96 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-[5-[(5-chloro-4-cyclopropyl-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 170331057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).