N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide

C25H25ClF4N4O3 — CID 170331355

IUPACN-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide
SMILESCN(C(=O)C1CN(C(=O)C2CCO2)C1)C(c1ccc(NC2Cc3ccc(Cl)c(F)c3C2)cn1)C(F)(F)F
InChIInChI=1S/C25H25ClF4N4O3/c1-33(23(35)14-11-34(12-14)24(36)20-6-7-37-20)22(25(28,29)30)19-5-3-15(10-31-19)32-16-8-13-2-4-18(26)21(27)17(13)9-16/h2-5,10,14,16,20,22,32H,6-9,11-12H2,1H3
InChIKeyNNPCZDWWFWLWGE-UHFFFAOYSA-N
MW540.95 g/mol
LogP3.76
Rot. Bonds6

About N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide

N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide (PubChem CID 170331355) has the molecular formula C25H25ClF4N4O3 and a molecular weight of 540.95 g/mol. Its IUPAC name is N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide
PubChem CID170331355
Molecular FormulaC25H25ClF4N4O3
Molecular Weight540.95 g/mol
Exact Mass540.16
IUPAC NameN-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide
SMILESCN(C(=O)C1CN(C(=O)C2CCO2)C1)C(c1ccc(NC2Cc3ccc(Cl)c(F)c3C2)cn1)C(F)(F)F
InChIInChI=1S/C25H25ClF4N4O3/c1-33(23(35)14-11-34(12-14)24(36)20-6-7-37-20)22(25(28,29)30)19-5-3-15(10-31-19)32-16-8-13-2-4-18(26)21(27)17(13)9-16/h2-5,10,14,16,20,22,32H,6-9,11-12H2,1H3
InChIKeyNNPCZDWWFWLWGE-UHFFFAOYSA-N
XLogP3.76
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide?
The IUPAC name of N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide (CID 170331355) is N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide.
What is the SMILES notation for N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide?
The canonical SMILES for N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide is CN(C(=O)C1CN(C(=O)C2CCO2)C1)C(c1ccc(NC2Cc3ccc(Cl)c(F)c3C2)cn1)C(F)(F)F.
What is the InChIKey of N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide?
The InChIKey is NNPCZDWWFWLWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N4O3/c1-33(23(35)14-11-34(12-14)24(36)20-6-7-37-20)22(25(28,29)30)19-5-3-15(10-31-19)32-16-8-13-2-4-18(26)21(27)17(13)9-16/h2-5,10,14,16,20,22,32H,6-9,11-12H2,1H3.
What are the key properties of N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide?
N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide has a molecular weight of 540.95 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(5-chloro-4-fluoro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-1-(oxetane-2-carbonyl)azetidine-3-carboxamide is sourced from PubChem (CID 170331355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).