propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C29H34F6N8O2 — CID 70681183

IUPACpropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N3CCCC3)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C29H34F6N8O2/c1-5-21-15-23(25-22(43(21)27(44)45-17(2)3)8-9-24(36-25)41-10-6-7-11-41)42(26-37-39-40(4)38-26)16-18-12-19(28(30,31)32)14-20(13-18)29(33,34)35/h8-9,12-14,17,21,23H,5-7,10-11,15-16H2,1-4H3/t21-,23+/m1/s1
InChIKeyLJGGGMCBIZSCSH-GGAORHGYSA-N
MW640.63 g/mol
LogP6.52
Rot. Bonds7

About propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70681183) has the molecular formula C29H34F6N8O2 and a molecular weight of 640.63 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
PubChem CID70681183
Molecular FormulaC29H34F6N8O2
Molecular Weight640.63 g/mol
Exact Mass640.27
IUPAC Namepropan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N3CCCC3)ccc2N1C(=O)OC(C)C
InChIInChI=1S/C29H34F6N8O2/c1-5-21-15-23(25-22(43(21)27(44)45-17(2)3)8-9-24(36-25)41-10-6-7-11-41)42(26-37-39-40(4)38-26)16-18-12-19(28(30,31)32)14-20(13-18)29(33,34)35/h8-9,12-14,17,21,23H,5-7,10-11,15-16H2,1-4H3/t21-,23+/m1/s1
InChIKeyLJGGGMCBIZSCSH-GGAORHGYSA-N
XLogP6.52
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70681183) is propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2nc(N3CCCC3)ccc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
The InChIKey is LJGGGMCBIZSCSH-GGAORHGYSA-N. The full InChI is InChI=1S/C29H34F6N8O2/c1-5-21-15-23(25-22(43(21)27(44)45-17(2)3)8-9-24(36-25)41-10-6-7-11-41)42(26-37-39-40(4)38-26)16-18-12-19(28(30,31)32)14-20(13-18)29(33,34)35/h8-9,12-14,17,21,23H,5-7,10-11,15-16H2,1-4H3/t21-,23+/m1/s1.
What are the key properties of propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 640.63 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70681183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).