2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid

C29H29F6N5O5 — CID 87547051

IUPAC2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C29H29F6N5O5/c1-4-19-13-21(25-22(6-7-23(39-25)44-3)40(19)27(43)45-5-2)38-26-36-14-16(11-24(41)42)20(37-26)10-15-8-17(28(30,31)32)12-18(9-15)29(33,34)35/h6-9,12,14,19,21H,4-5,10-11,13H2,1-3H3,(H,41,42)(H,36,37,38)/t19-,21+/m1/s1
InChIKeyIMEGYDQQBVYLIL-CTNGQTDRSA-N
MW641.57 g/mol
LogP6.43
Rot. Bonds9

About 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid

2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid (PubChem CID 87547051) has the molecular formula C29H29F6N5O5 and a molecular weight of 641.57 g/mol. Its IUPAC name is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid
PubChem CID87547051
Molecular FormulaC29H29F6N5O5
Molecular Weight641.57 g/mol
Exact Mass641.21
IUPAC Name2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid
SMILESCCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC
InChIInChI=1S/C29H29F6N5O5/c1-4-19-13-21(25-22(6-7-23(39-25)44-3)40(19)27(43)45-5-2)38-26-36-14-16(11-24(41)42)20(37-26)10-15-8-17(28(30,31)32)12-18(9-15)29(33,34)35/h6-9,12,14,19,21H,4-5,10-11,13H2,1-3H3,(H,41,42)(H,36,37,38)/t19-,21+/m1/s1
InChIKeyIMEGYDQQBVYLIL-CTNGQTDRSA-N
XLogP6.43
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid (CID 87547051) is 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid is CCOC(=O)N1c2ccc(OC)nc2[C@@H](Nc2ncc(CC(=O)O)c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C[C@H]1CC.
What is the InChIKey of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid?
The InChIKey is IMEGYDQQBVYLIL-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H29F6N5O5/c1-4-19-13-21(25-22(6-7-23(39-25)44-3)40(19)27(43)45-5-2)38-26-36-14-16(11-24(41)42)20(37-26)10-15-8-17(28(30,31)32)12-18(9-15)29(33,34)35/h6-9,12,14,19,21H,4-5,10-11,13H2,1-3H3,(H,41,42)(H,36,37,38)/t19-,21+/m1/s1.
What are the key properties of 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid?
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid has a molecular weight of 641.57 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-methoxy-3,4-dihydro-2H-1,5-naphthyridin-4-yl]amino]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 87547051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).