tert-butyl 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-carboxylate

C30H30ClF3N6O3 — CID 146611733

IUPACtert-butyl 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-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)no2)CC1
InChIInChI=1S/C30H30ClF3N6O3/c1-30(2,3)42-29(41)39-10-8-16(9-11-39)28-37-27(38-43-28)25-20(31)14-35-22-6-7-24(36-26(22)25)40-15-18(33)13-23(40)19-12-17(32)4-5-21(19)34/h4-7,12,14,16,18,23H,8-11,13,15H2,1-3H3/t18-,23+/m0/s1
InChIKeyTXZPONROPXCFHM-FDDCHVKYSA-N
MW615.06 g/mol
LogP7.02
Rot. Bonds4

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 146611733) has the molecular formula C30H30ClF3N6O3 and a molecular weight of 615.06 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

Compound Nametert-butyl 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-carboxylate
PubChem CID146611733
Molecular FormulaC30H30ClF3N6O3
Molecular Weight615.06 g/mol
Exact Mass614.20
IUPAC Nametert-butyl 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-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)no2)CC1
InChIInChI=1S/C30H30ClF3N6O3/c1-30(2,3)42-29(41)39-10-8-16(9-11-39)28-37-27(38-43-28)25-20(31)14-35-22-6-7-24(36-26(22)25)40-15-18(33)13-23(40)19-12-17(32)4-5-21(19)34/h4-7,12,14,16,18,23H,8-11,13,15H2,1-3H3/t18-,23+/m0/s1
InChIKeyTXZPONROPXCFHM-FDDCHVKYSA-N
XLogP7.02
TPSA97.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.06
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 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-carboxylate with MolForge

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Related Compounds

3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684200
3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684201
3-{6-(5-Chloropyridin-3-yl)-8-[1-fluoro-1-(3-fluoropyridin-2-yl)ethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one (enantiomer 1)
CID 134819713
3-{4-(5-chloropyridin-3-yl)-6-[(1R or S)-1-fluoro-1-(3-fluoropyridin-2-yl)ethyl]-5-[(trans-4-methylcyclohexyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl}-1,2,4-oxadiazol-5(4H)-one (Enantiomer 1)
CID 138404115
3-(4-(3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)quinoline
CID 25195006
3-(4-(3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-8-(trifluoromethyl)quinoline
CID 44577551
3-(4-(3-(3-Chloropyridin-4-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)quinoline
CID 44577607
5-(4-(3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-1-isopropyl-1H-pyrrolo[2,3-b]pyridine
CID 44578213
3-(4-(3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-5,6,7,8-tetrahydroquinoline
CID 44578214
3-(4-(3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)-8,8-dimethyl-5,6,7,8-tetrahydroquinoline
CID 44578215
3-[4-(5-Chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684205
N-(2-chlorophenyl)-4-[3-(1,6-naphthyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 44628222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate?
The IUPAC name of tert-butyl 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-carboxylate (CID 146611733) is tert-butyl 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-carboxylate.
What is the SMILES notation for tert-butyl 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-carboxylate?
The canonical SMILES for tert-butyl 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-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3c(Cl)cnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)no2)CC1.
What is the InChIKey of tert-butyl 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-carboxylate?
The InChIKey is TXZPONROPXCFHM-FDDCHVKYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O3/c1-30(2,3)42-29(41)39-10-8-16(9-11-39)28-37-27(38-43-28)25-20(31)14-35-22-6-7-24(36-26(22)25)40-15-18(33)13-23(40)19-12-17(32)4-5-21(19)34/h4-7,12,14,16,18,23H,8-11,13,15H2,1-3H3/t18-,23+/m0/s1.
What are the key properties of tert-butyl 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-carboxylate?
tert-butyl 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-carboxylate has a molecular weight of 615.06 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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-carboxylate is sourced from PubChem (CID 146611733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).