7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid

C17H16FN5O3 — CID 121352584

IUPAC7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid
SMILESCc1cc(NC(=O)N2CC3CC3Nc3ccc(C(=O)O)nc32)ncc1F
InChIInChI=1S/C17H16FN5O3/c1-8-4-14(19-6-10(8)18)22-17(26)23-7-9-5-13(9)20-11-2-3-12(16(24)25)21-15(11)23/h2-4,6,9,13,20H,5,7H2,1H3,(H,24,25)(H,19,22,26)
InChIKeyDBCPSSRMHRDLHA-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.47
Rot. Bonds2

About 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid

7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid (PubChem CID 121352584) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid.

Molecular Properties

Compound Name7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid
PubChem CID121352584
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid
SMILESCc1cc(NC(=O)N2CC3CC3Nc3ccc(C(=O)O)nc32)ncc1F
InChIInChI=1S/C17H16FN5O3/c1-8-4-14(19-6-10(8)18)22-17(26)23-7-9-5-13(9)20-11-2-3-12(16(24)25)21-15(11)23/h2-4,6,9,13,20H,5,7H2,1H3,(H,24,25)(H,19,22,26)
InChIKeyDBCPSSRMHRDLHA-UHFFFAOYSA-N
XLogP2.47
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid with MolForge

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Related Compounds

US11377438, Example 3
CID 146526003
4-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]pyridine-2-carboxylic acid
CID 72189816
2-Cyclopropyl-5-[dideuterio(hydroxy)methyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 156018932
6H-Dipyrido[2,3-e:3',2'-b][1,4]diazepin-6-one, 11-ethyl-5,11-dihydro-5-methyl-2-(2-carboxy-1H-pyrrol-4-yl)-
CID 15956293
5-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)picolinic acid
CID 67117752
5-[[4-[[2-(Propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
CID 68696684
5-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
CID 68696685
(9S)-8-[(3,5-difluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352453
(9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352479
methyl (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121352532
Methyl 7-[(3,5-difluoro-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylate
CID 121352623
methyl (9S)-8-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121352631

Frequently Asked Questions

What is the IUPAC name of 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid?
The IUPAC name of 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid (CID 121352584) is 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid.
What is the SMILES notation for 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid?
The canonical SMILES for 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid is Cc1cc(NC(=O)N2CC3CC3Nc3ccc(C(=O)O)nc32)ncc1F.
What is the InChIKey of 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid?
The InChIKey is DBCPSSRMHRDLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-8-4-14(19-6-10(8)18)22-17(26)23-7-9-5-13(9)20-11-2-3-12(16(24)25)21-15(11)23/h2-4,6,9,13,20H,5,7H2,1H3,(H,24,25)(H,19,22,26).
What are the key properties of 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid?
7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid has a molecular weight of 357.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]-2,7,9-triazatricyclo[6.4.0.03,5]dodeca-1(8),9,11-triene-10-carboxylic acid is sourced from PubChem (CID 121352584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).