About [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone
[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone (PubChem CID 66716047) has the molecular formula C29H27ClFN5O2
and a molecular weight of 532.02 g/mol. Its IUPAC name is [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone.
Molecular Properties
| Compound Name | [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone |
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| PubChem CID | 66716047 |
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| Molecular Formula | C29H27ClFN5O2 |
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| Molecular Weight | 532.02 g/mol |
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| Exact Mass | 531.18 |
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| IUPAC Name | [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone |
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| SMILES | N[C@@H]1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1 |
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| InChI | InChI=1S/C29H27ClFN5O2/c30-23-11-18(12-24(31)29(23)38)17-5-7-25-21(10-17)27(22(14-33-25)28(37)16-3-4-16)35-20-6-8-26(34-13-20)36-9-1-2-19(32)15-36/h5-8,10-14,16,19,38H,1-4,9,15,32H2,(H,33,35)/t19-/m1/s1 |
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| InChIKey | XCIFPBRCAMMOCR-LJQANCHMSA-N |
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| XLogP | 6.06 |
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| TPSA | 104.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 532.02 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone (CID 66716047) is [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone is N[C@@H]1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1.
What is the InChIKey of [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is XCIFPBRCAMMOCR-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27ClFN5O2/c30-23-11-18(12-24(31)29(23)38)17-5-7-25-21(10-17)27(22(14-33-25)28(37)16-3-4-16)35-20-6-8-26(34-13-20)36-9-1-2-19(32)15-36/h5-8,10-14,16,19,38H,1-4,9,15,32H2,(H,33,35)/t19-/m1/s1.
What are the key properties of [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone?
[4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 532.02 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-pyridinyl]amino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 66716047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).