(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

C25H22BrF6N5O3 — CID 90816367

IUPAC(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O
InChIInChI=1S/C25H22BrF6N5O3/c1-3-15-10-18(21-19(37(15)23(38)39)4-5-20(36-21)40-2)35-22-33-11-16(26)17(34-22)8-12-6-13(24(27,28)29)9-14(7-12)25(30,31)32/h4-7,9,11,15,18H,3,8,10H2,1-2H3,(H,38,39)(H,33,34,35)/t15-,18+/m1/s1
InChIKeyQEKVLIMVKGZQEM-QAPCUYQASA-N
MW634.38 g/mol
LogP7.09
Rot. Bonds6

About (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid

(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (PubChem CID 90816367) has the molecular formula C25H22BrF6N5O3 and a molecular weight of 634.38 g/mol. Its IUPAC name is (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
PubChem CID90816367
Molecular FormulaC25H22BrF6N5O3
Molecular Weight634.38 g/mol
Exact Mass633.08
IUPAC Name(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid
SMILESCC[C@@H]1C[C@H](Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O
InChIInChI=1S/C25H22BrF6N5O3/c1-3-15-10-18(21-19(37(15)23(38)39)4-5-20(36-21)40-2)35-22-33-11-16(26)17(34-22)8-12-6-13(24(27,28)29)9-14(7-12)25(30,31)32/h4-7,9,11,15,18H,3,8,10H2,1-2H3,(H,38,39)(H,33,34,35)/t15-,18+/m1/s1
InChIKeyQEKVLIMVKGZQEM-QAPCUYQASA-N
XLogP7.09
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.38
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid (CID 90816367) is (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is CC[C@@H]1C[C@H](Nc2ncc(Br)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c2nc(OC)ccc2N1C(=O)O.
What is the InChIKey of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
The InChIKey is QEKVLIMVKGZQEM-QAPCUYQASA-N. The full InChI is InChI=1S/C25H22BrF6N5O3/c1-3-15-10-18(21-19(37(15)23(38)39)4-5-20(36-21)40-2)35-22-33-11-16(26)17(34-22)8-12-6-13(24(27,28)29)9-14(7-12)25(30,31)32/h4-7,9,11,15,18H,3,8,10H2,1-2H3,(H,38,39)(H,33,34,35)/t15-,18+/m1/s1.
What are the key properties of (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid?
(2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid has a molecular weight of 634.38 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromopyrimidin-2-yl]amino]-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 90816367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).