tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

C32H39ClFN5O4 — CID 146235128

IUPACtert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCOCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C32H39ClFN5O4/c1-19-11-12-20(2)39(19)30(40)26-25(18-42-6)35-29(37-13-15-38(16-14-37)31(41)43-32(3,4)5)22-17-23(33)27(36-28(22)26)21-9-7-8-10-24(21)34/h7-10,17,19-20H,11-16,18H2,1-6H3/t19-,20-/m0/s1
InChIKeyGIHJEYLLUBWBCM-PMACEKPBSA-N
MW612.15 g/mol
LogP6.31
Rot. Bonds5

About tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235128) has the molecular formula C32H39ClFN5O4 and a molecular weight of 612.15 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
PubChem CID146235128
Molecular FormulaC32H39ClFN5O4
Molecular Weight612.15 g/mol
Exact Mass611.27
IUPAC Nametert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCOCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C32H39ClFN5O4/c1-19-11-12-20(2)39(19)30(40)26-25(18-42-6)35-29(37-13-15-38(16-14-37)31(41)43-32(3,4)5)22-17-23(33)27(36-28(22)26)21-9-7-8-10-24(21)34/h7-10,17,19-20H,11-16,18H2,1-6H3/t19-,20-/m0/s1
InChIKeyGIHJEYLLUBWBCM-PMACEKPBSA-N
XLogP6.31
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.15
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
CID 146235004
Tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
CID 146235071
1-[4-[3-Chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 146235074
1-[4-[3-Chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
CID 146235077
Benzyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235084
[3-chloro-2-(2-fluorophenyl)-7-(hydroxymethyl)-5-piperazin-1-yl-1,6-naphthyridin-8-yl]-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 146235159
3-Chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
CID 146235163
Methyl 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylate
CID 146235166
3-Chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylic acid
CID 146235204
Methyl 3-chloro-2-(2-fluorophenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-8-carboxylate
CID 146235231
3-Chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
CID 146235243
Tert-butyl 4-[8-bromo-3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
CID 146235395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235128) is tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is COCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N1[C@@H](C)CC[C@@H]1C.
What is the InChIKey of tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is GIHJEYLLUBWBCM-PMACEKPBSA-N. The full InChI is InChI=1S/C32H39ClFN5O4/c1-19-11-12-20(2)39(19)30(40)26-25(18-42-6)35-29(37-13-15-38(16-14-37)31(41)43-32(3,4)5)22-17-23(33)27(36-28(22)26)21-9-7-8-10-24(21)34/h7-10,17,19-20H,11-16,18H2,1-6H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 612.15 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).