tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

C49H58ClN13O4 — CID 158396291

IUPACtert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.CC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3n2)c1
InChIInChI=1S/C28H34N8O2.C21H24ClN5O2/c1-18(2)19-13-26(34-30-15-19)33-25-7-6-23-24(32-25)12-20(14-29-23)21-16-31-36(17-21)22-8-10-35(11-9-22)27(37)38-28(3,4)5;1-21(2,3)29-20(28)26-8-6-16(7-9-26)27-13-15(12-24-27)14-10-18-17(23-11-14)4-5-19(22)25-18/h6-7,12-18,22H,8-11H2,1-5H3,(H,32,33,34);4-5,10-13,16H,6-9H2,1-3H3
InChIKeyGXOUMKWVVZVOOI-UHFFFAOYSA-N
MW928.54 g/mol
LogP10.44
Rot. Bonds7

About tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 158396291) has the molecular formula C49H58ClN13O4 and a molecular weight of 928.54 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID158396291
Molecular FormulaC49H58ClN13O4
Molecular Weight928.54 g/mol
Exact Mass927.44
IUPAC Nametert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.CC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3n2)c1
InChIInChI=1S/C28H34N8O2.C21H24ClN5O2/c1-18(2)19-13-26(34-30-15-19)33-25-7-6-23-24(32-25)12-20(14-29-23)21-16-31-36(17-21)22-8-10-35(11-9-22)27(37)38-28(3,4)5;1-21(2,3)29-20(28)26-8-6-16(7-9-26)27-13-15(12-24-27)14-10-18-17(23-11-14)4-5-19(22)25-18/h6-7,12-18,22H,8-11H2,1-5H3,(H,32,33,34);4-5,10-13,16H,6-9H2,1-3H3
InChIKeyGXOUMKWVVZVOOI-UHFFFAOYSA-N
XLogP10.44
TPSA184.09 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.54
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10023570, Example 337
CID 124200065
US10023570, Example 325
CID 124200115
Tert-butyl 4-[2-[4-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 71038230
tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 146611699
tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
CID 146611700
tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 146611703
tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 146611808
tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-fluoropyrazol-1-yl]piperidine-1-carboxylate
CID 146611817
2-[(2R)-2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-7-fluoro-8-(1-piperidin-4-ylpyrazol-4-yl)-1,5-naphthyridine
CID 146611837
tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
CID 146611956
tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 146611976
tert-butyl 4-[4-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 146612149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 158396291) is tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.CC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3n2)c1.
What is the InChIKey of tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GXOUMKWVVZVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2.C21H24ClN5O2/c1-18(2)19-13-26(34-30-15-19)33-25-7-6-23-24(32-25)12-20(14-29-23)21-16-31-36(17-21)22-8-10-35(11-9-22)27(37)38-28(3,4)5;1-21(2,3)29-20(28)26-8-6-16(7-9-26)27-13-15(12-24-27)14-10-18-17(23-11-14)4-5-19(22)25-18/h6-7,12-18,22H,8-11H2,1-5H3,(H,32,33,34);4-5,10-13,16H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 928.54 g/mol, XLogP of 10.44, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158396291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).