ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate

C27H30F2N4O5 — CID 69048044

IUPACethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate
SMILESCCOC(=O)C(CN1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](F)C1)c1c(F)cnc2ccc(OC)nc12
InChIInChI=1S/C27H30F2N4O5/c1-3-37-26(34)18(24-19(28)13-30-22-9-10-23(36-2)32-25(22)24)14-33-12-11-21(20(29)15-33)31-27(35)38-16-17-7-5-4-6-8-17/h4-10,13,18,20-21H,3,11-12,14-16H2,1-2H3,(H,31,35)/t18?,20-,21+/m0/s1
InChIKeyXTMRLGBFWXAQLE-QYAPWVIVSA-N
MW528.56 g/mol
LogP3.76
Rot. Bonds9

About ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate

ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate (PubChem CID 69048044) has the molecular formula C27H30F2N4O5 and a molecular weight of 528.56 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate
PubChem CID69048044
Molecular FormulaC27H30F2N4O5
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Nameethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate
SMILESCCOC(=O)C(CN1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](F)C1)c1c(F)cnc2ccc(OC)nc12
InChIInChI=1S/C27H30F2N4O5/c1-3-37-26(34)18(24-19(28)13-30-22-9-10-23(36-2)32-25(22)24)14-33-12-11-21(20(29)15-33)31-27(35)38-16-17-7-5-4-6-8-17/h4-10,13,18,20-21H,3,11-12,14-16H2,1-2H3,(H,31,35)/t18?,20-,21+/m0/s1
InChIKeyXTMRLGBFWXAQLE-QYAPWVIVSA-N
XLogP3.76
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate (CID 69048044) is ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate is CCOC(=O)C(CN1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](F)C1)c1c(F)cnc2ccc(OC)nc12.
What is the InChIKey of ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate?
The InChIKey is XTMRLGBFWXAQLE-QYAPWVIVSA-N. The full InChI is InChI=1S/C27H30F2N4O5/c1-3-37-26(34)18(24-19(28)13-30-22-9-10-23(36-2)32-25(22)24)14-33-12-11-21(20(29)15-33)31-27(35)38-16-17-7-5-4-6-8-17/h4-10,13,18,20-21H,3,11-12,14-16H2,1-2H3,(H,31,35)/t18?,20-,21+/m0/s1.
What are the key properties of ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate?
ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate has a molecular weight of 528.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-[(3S,4R)-3-fluoro-4-(phenylmethoxycarbonylamino)piperidin-1-yl]propanoate is sourced from PubChem (CID 69048044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).