N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide

C28H34F2N6O4 — CID 11203722

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide
SMILESCOCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(N3Cc4cccnc4NC3=O)CC2)C1=O
InChIInChI=1S/C28H34F2N6O4/c1-40-15-14-35-16-18(21-5-2-6-22(29)24(21)30)7-8-23(26(35)37)32-27(38)34-12-9-20(10-13-34)36-17-19-4-3-11-31-25(19)33-28(36)39/h2-6,11,18,20,23H,7-10,12-17H2,1H3,(H,32,38)(H,31,33,39)/t18-,23-/m1/s1
InChIKeyUCXJEOKWNQEGFI-WZONZLPQSA-N
MW556.61 g/mol
LogP3.30
Rot. Bonds6

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide (PubChem CID 11203722) has the molecular formula C28H34F2N6O4 and a molecular weight of 556.61 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide
PubChem CID11203722
Molecular FormulaC28H34F2N6O4
Molecular Weight556.61 g/mol
Exact Mass556.26
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide
SMILESCOCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(N3Cc4cccnc4NC3=O)CC2)C1=O
InChIInChI=1S/C28H34F2N6O4/c1-40-15-14-35-16-18(21-5-2-6-22(29)24(21)30)7-8-23(26(35)37)32-27(38)34-12-9-20(10-13-34)36-17-19-4-3-11-31-25(19)33-28(36)39/h2-6,11,18,20,23H,7-10,12-17H2,1H3,(H,32,38)(H,31,33,39)/t18-,23-/m1/s1
InChIKeyUCXJEOKWNQEGFI-WZONZLPQSA-N
XLogP3.30
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide (CID 11203722) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide is COCCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(N3Cc4cccnc4NC3=O)CC2)C1=O.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide?
The InChIKey is UCXJEOKWNQEGFI-WZONZLPQSA-N. The full InChI is InChI=1S/C28H34F2N6O4/c1-40-15-14-35-16-18(21-5-2-6-22(29)24(21)30)7-8-23(26(35)37)32-27(38)34-12-9-20(10-13-34)36-17-19-4-3-11-31-25(19)33-28(36)39/h2-6,11,18,20,23H,7-10,12-17H2,1H3,(H,32,38)(H,31,33,39)/t18-,23-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11203722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).