13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid

C27H24ClF2N5O4 — CID 137095295

IUPAC13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
SMILESCC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O
InChIInChI=1S/C27H24ClF2N5O4/c1-14-3-2-4-21(34-10-8-15(11-23(34)36)24-18(29)6-5-17(28)25(24)30)19-12-16(7-9-31-19)35-22(32-26(14)37)13-20(33-35)27(38)39/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,32,37)(H,38,39)
InChIKeyNPHHNMJIOHQPCH-UHFFFAOYSA-N
MW555.97 g/mol
LogP5.01
Rot. Bonds3

About 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid

13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid (PubChem CID 137095295) has the molecular formula C27H24ClF2N5O4 and a molecular weight of 555.97 g/mol. Its IUPAC name is 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
PubChem CID137095295
Molecular FormulaC27H24ClF2N5O4
Molecular Weight555.97 g/mol
Exact Mass555.15
IUPAC Name13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
SMILESCC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O
InChIInChI=1S/C27H24ClF2N5O4/c1-14-3-2-4-21(34-10-8-15(11-23(34)36)24-18(29)6-5-17(28)25(24)30)19-12-16(7-9-31-19)35-22(32-26(14)37)13-20(33-35)27(38)39/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,32,37)(H,38,39)
InChIKeyNPHHNMJIOHQPCH-UHFFFAOYSA-N
XLogP5.01
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid with MolForge

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Related Compounds

5-(2,4-dichloro-5-(3-fluoropyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 118497055
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]-1-phenylpyrazole-3-carboxamide
CID 126963144
methyl N-[(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-4-yl]carbamate
CID 136612339
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-4-cyclopropyl-9-methyl-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaen-8-one
CID 136612340
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid
CID 136612342
4-(4-{(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl}phenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 86279168
5-(2-chloro-5-(3-fluoropyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 118497109
1-[(4-Fluorophenyl)methyl]-5-[(6-methylpyridine-3-carbonyl)amino]pyrazole-3-carboxylic acid
CID 168279657
1-[(4-Fluorophenyl)methyl]-5-(pyridine-4-carbonylamino)pyrazole-3-carboxylic acid
CID 168297807
5-[[2-[(4-Chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 137978512
2-[[5-chloro-2-[[1-ethyl-3-(hydroxymethyl)pyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
CID 46215791
2-[[5-chloro-2-[[3-(hydroxymethyl)-1-methylpyrazol-5-yl]amino]-4-pyridinyl]amino]-3-fluoro-N-methylbenzamide
CID 46215792

Frequently Asked Questions

What is the IUPAC name of 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The IUPAC name of 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid (CID 137095295) is 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid.
What is the SMILES notation for 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The canonical SMILES for 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid is CC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-n2nc(C(=O)O)cc2NC1=O.
What is the InChIKey of 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
The InChIKey is NPHHNMJIOHQPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5O4/c1-14-3-2-4-21(34-10-8-15(11-23(34)36)24-18(29)6-5-17(28)25(24)30)19-12-16(7-9-31-19)35-22(32-26(14)37)13-20(33-35)27(38)39/h5-7,9,11-14,21H,2-4,8,10H2,1H3,(H,32,37)(H,38,39).
What are the key properties of 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid?
13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid has a molecular weight of 555.97 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-8-oxo-2,3,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),3,5,14,16-pentaene-4-carboxylic acid is sourced from PubChem (CID 137095295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).