tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate

C30H32ClF3N6O4 — CID 156761355

IUPACtert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N/C(=N\O)c2c(Cl)cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc23)CC1
InChIInChI=1S/C30H32ClF3N6O4/c1-30(2,3)44-29(42)39-10-8-16(9-11-39)28(41)37-27(38-43)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/h4-7,12,14,16,18,23,43H,8-11,13,15H2,1-3H3,(H,37,38,41)/t18-,23+/m0/s1
InChIKeyRBEMRZBLOLYAFK-FDDCHVKYSA-N
MW633.07 g/mol
LogP5.75
Rot. Bonds4

About tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 156761355) has the molecular formula C30H32ClF3N6O4 and a molecular weight of 633.07 g/mol. Its IUPAC name is tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate
PubChem CID156761355
Molecular FormulaC30H32ClF3N6O4
Molecular Weight633.07 g/mol
Exact Mass632.21
IUPAC Nametert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N/C(=N\O)c2c(Cl)cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc23)CC1
InChIInChI=1S/C30H32ClF3N6O4/c1-30(2,3)44-29(42)39-10-8-16(9-11-39)28(41)37-27(38-43)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/h4-7,12,14,16,18,23,43H,8-11,13,15H2,1-3H3,(H,37,38,41)/t18-,23+/m0/s1
InChIKeyRBEMRZBLOLYAFK-FDDCHVKYSA-N
XLogP5.75
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.07
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-4-(1-piperidin-4-ylpyrazol-4-yl)pyrido[3,2-d]pyrimidine
CID 163513906
tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2-oxopiperidine-1-carboxylate
CID 146611685
tert-butyl 4-[3-[3-chloro-6-(3-fluoropyrrolidin-1-yl)-1,5-naphthyridin-4-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166750006
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 5-[3-(2,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155277275
tert-butyl 4-[(E)-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoyl]-1,4-diazepane-1-carboxylate
CID 121395172
8-chloro-2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridine
CID 146611650
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 46511637
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480543
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166846487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate (CID 156761355) is tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N/C(=N\O)c2c(Cl)cnc3ccc(N4C[C@@H](F)C[C@@H]4c4cc(F)ccc4F)nc23)CC1.
What is the InChIKey of tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RBEMRZBLOLYAFK-FDDCHVKYSA-N. The full InChI is InChI=1S/C30H32ClF3N6O4/c1-30(2,3)44-29(42)39-10-8-16(9-11-39)28(41)37-27(38-43)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/h4-7,12,14,16,18,23,43H,8-11,13,15H2,1-3H3,(H,37,38,41)/t18-,23+/m0/s1.
What are the key properties of tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 633.07 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(Z)-C-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-N-hydroxycarbonimidoyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 156761355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).