4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid

C26H22ClF3N6O3 — CID 166745301

IUPAC4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)no2)CC1
InChIInChI=1S/C26H22ClF3N6O3/c27-17-11-31-19-3-4-21(36-12-15(29)10-20(36)16-9-14(28)1-2-18(16)30)32-23(19)22(17)24-33-25(39-34-24)13-5-7-35(8-6-13)26(37)38/h1-4,9,11,13,15,20H,5-8,10,12H2,(H,37,38)/t15-,20+/m0/s1
InChIKeyDMSZTLUGXWWGKE-MGPUTAFESA-N
MW558.95 g/mol
LogP5.76
Rot. Bonds4

About 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid

4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid (PubChem CID 166745301) has the molecular formula C26H22ClF3N6O3 and a molecular weight of 558.95 g/mol. Its IUPAC name is 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
PubChem CID166745301
Molecular FormulaC26H22ClF3N6O3
Molecular Weight558.95 g/mol
Exact Mass558.14
IUPAC Name4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)no2)CC1
InChIInChI=1S/C26H22ClF3N6O3/c27-17-11-31-19-3-4-21(36-12-15(29)10-20(36)16-9-14(28)1-2-18(16)30)32-23(19)22(17)24-33-25(39-34-24)13-5-7-35(8-6-13)26(37)38/h1-4,9,11,13,15,20H,5-8,10,12H2,(H,37,38)/t15-,20+/m0/s1
InChIKeyDMSZTLUGXWWGKE-MGPUTAFESA-N
XLogP5.76
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.95
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid (CID 166745301) is 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)no2)CC1.
What is the InChIKey of 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid?
The InChIKey is DMSZTLUGXWWGKE-MGPUTAFESA-N. The full InChI is InChI=1S/C26H22ClF3N6O3/c27-17-11-31-19-3-4-21(36-12-15(29)10-20(36)16-9-14(28)1-2-18(16)30)32-23(19)22(17)24-33-25(39-34-24)13-5-7-35(8-6-13)26(37)38/h1-4,9,11,13,15,20H,5-8,10,12H2,(H,37,38)/t15-,20+/m0/s1.
What are the key properties of 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid?
4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid has a molecular weight of 558.95 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 166745301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).