1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one

C27H23Cl4FN6O2 — CID 136927215

IUPAC1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one
SMILESN[C@@H]1CCCN(c2ccc(Nc3c(C(=O)C(Cl)(Cl)CCl)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)nc34)cn2)C1
InChIInChI=1S/C27H23Cl4FN6O2/c28-13-27(30,31)26(40)17-11-34-21-5-4-20(14-8-18(29)25(39)19(32)9-14)37-24(21)23(17)36-16-3-6-22(35-10-16)38-7-1-2-15(33)12-38/h3-6,8-11,15,39H,1-2,7,12-13,33H2,(H,34,36)/t15-/m1/s1
InChIKeyYVNFNBWEKGOGIS-OAHLLOKOSA-N
MW624.33 g/mol
LogP6.46
Rot. Bonds7

About 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one

1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one (PubChem CID 136927215) has the molecular formula C27H23Cl4FN6O2 and a molecular weight of 624.33 g/mol. Its IUPAC name is 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one.

Molecular Properties

Compound Name1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one
PubChem CID136927215
Molecular FormulaC27H23Cl4FN6O2
Molecular Weight624.33 g/mol
Exact Mass622.06
IUPAC Name1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one
SMILESN[C@@H]1CCCN(c2ccc(Nc3c(C(=O)C(Cl)(Cl)CCl)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)nc34)cn2)C1
InChIInChI=1S/C27H23Cl4FN6O2/c28-13-27(30,31)26(40)17-11-34-21-5-4-20(14-8-18(29)25(39)19(32)9-14)37-24(21)23(17)36-16-3-6-22(35-10-16)38-7-1-2-15(33)12-38/h3-6,8-11,15,39H,1-2,7,12-13,33H2,(H,34,36)/t15-/m1/s1
InChIKeyYVNFNBWEKGOGIS-OAHLLOKOSA-N
XLogP6.46
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.33
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one?
The IUPAC name of 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one (CID 136927215) is 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one.
What is the SMILES notation for 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one?
The canonical SMILES for 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one is N[C@@H]1CCCN(c2ccc(Nc3c(C(=O)C(Cl)(Cl)CCl)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)nc34)cn2)C1.
What is the InChIKey of 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one?
The InChIKey is YVNFNBWEKGOGIS-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H23Cl4FN6O2/c28-13-27(30,31)26(40)17-11-34-21-5-4-20(14-8-18(29)25(39)19(32)9-14)37-24(21)23(17)36-16-3-6-22(35-10-16)38-7-1-2-15(33)12-38/h3-6,8-11,15,39H,1-2,7,12-13,33H2,(H,34,36)/t15-/m1/s1.
What are the key properties of 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one?
1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one has a molecular weight of 624.33 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-3-yl]-2,2,3-trichloropropan-1-one is sourced from PubChem (CID 136927215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).