N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide

C29H29F3N4O2 — CID 135354933

IUPACN-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CC[C@H](F)C3)ccc2c1=O
InChIInChI=1S/C29H29F3N4O2/c30-19-1-3-24(23(32)10-19)36-15-22(28(38)34-29-11-16-7-17(12-29)9-18(8-16)13-29)26(37)21-2-4-25(33-27(21)36)35-6-5-20(31)14-35/h1-4,10,15-18,20H,5-9,11-14H2,(H,34,38)/t16?,17?,18?,20-,29?/m0/s1
InChIKeyRFQDVWPZYQDNHY-TUQKPEMYSA-N
MW522.57 g/mol
LogP4.91
Rot. Bonds4

About N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 135354933) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID135354933
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC NameN-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CC[C@H](F)C3)ccc2c1=O
InChIInChI=1S/C29H29F3N4O2/c30-19-1-3-24(23(32)10-19)36-15-22(28(38)34-29-11-16-7-17(12-29)9-18(8-16)13-29)26(37)21-2-4-25(33-27(21)36)35-6-5-20(31)14-35/h1-4,10,15-18,20H,5-9,11-14H2,(H,34,38)/t16?,17?,18?,20-,29?/m0/s1
InChIKeyRFQDVWPZYQDNHY-TUQKPEMYSA-N
XLogP4.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355002
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355066
N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139543998
N-(1-adamantyl)-1-(2,4-difluorophenyl)-4-oxo-7-(2-oxoazetidin-1-yl)-1,8-naphthyridine-3-carboxamide
CID 139562568
methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
CID 139543977
1-(2,4-difluorophenyl)-7-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155237080
7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54083331
methyl 4-[8-(2,4-difluorophenyl)-6-[(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)carbamoyl]-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
CID 145203182
1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]-1,8-naphthyridin-4-one
CID 159746976
3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one
CID 157358143
1-(2,4-difluorophenyl)-7-(1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354882
1-(2,4-difluorophenyl)-7-(3,4-dihydroxypyrrolidin-1-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 155051387

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 135354933) is N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CC[C@H](F)C3)ccc2c1=O.
What is the InChIKey of N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is RFQDVWPZYQDNHY-TUQKPEMYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c30-19-1-3-24(23(32)10-19)36-15-22(28(38)34-29-11-16-7-17(12-29)9-18(8-16)13-29)26(37)21-2-4-25(33-27(21)36)35-6-5-20(31)14-35/h1-4,10,15-18,20H,5-9,11-14H2,(H,34,38)/t16?,17?,18?,20-,29?/m0/s1.
What are the key properties of N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 135354933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).