(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid

C29H25ClFN5O4 — CID 71262951

IUPAC(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CCCCC(=O)Nc3ccc(C(=O)O)cc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F
InChIInChI=1S/C29H25ClFN5O4/c1-16-20(15-33-36(16)25-7-4-5-21(30)27(25)31)28(38)35-23-6-2-3-8-26(37)34-22-10-9-18(29(39)40)13-19(22)17-11-12-32-24(23)14-17/h4-5,7,9-15,23H,2-3,6,8H2,1H3,(H,34,37)(H,35,38)(H,39,40)/t23-/m0/s1
InChIKeyQOWWTQADHZLUSG-QHCPKHFHSA-N
MW562.00 g/mol
LogP5.72
Rot. Bonds4

About (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid

(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid (PubChem CID 71262951) has the molecular formula C29H25ClFN5O4 and a molecular weight of 562.00 g/mol. Its IUPAC name is (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
PubChem CID71262951
Molecular FormulaC29H25ClFN5O4
Molecular Weight562.00 g/mol
Exact Mass561.16
IUPAC Name(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CCCCC(=O)Nc3ccc(C(=O)O)cc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F
InChIInChI=1S/C29H25ClFN5O4/c1-16-20(15-33-36(16)25-7-4-5-21(30)27(25)31)28(38)35-23-6-2-3-8-26(37)34-22-10-9-18(29(39)40)13-19(22)17-11-12-32-24(23)14-17/h4-5,7,9-15,23H,2-3,6,8H2,1H3,(H,34,37)(H,35,38)(H,39,40)/t23-/m0/s1
InChIKeyQOWWTQADHZLUSG-QHCPKHFHSA-N
XLogP5.72
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The IUPAC name of (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid (CID 71262951) is (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid.
What is the SMILES notation for (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The canonical SMILES for (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid is Cc1c(C(=O)N[C@H]2CCCCC(=O)Nc3ccc(C(=O)O)cc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F.
What is the InChIKey of (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The InChIKey is QOWWTQADHZLUSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25ClFN5O4/c1-16-20(15-33-36(16)25-7-4-5-21(30)27(25)31)28(38)35-23-6-2-3-8-26(37)34-22-10-9-18(29(39)40)13-19(22)17-11-12-32-24(23)14-17/h4-5,7,9-15,23H,2-3,6,8H2,1H3,(H,34,37)(H,35,38)(H,39,40)/t23-/m0/s1.
What are the key properties of (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
(14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid has a molecular weight of 562.00 g/mol, XLogP of 5.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid is sourced from PubChem (CID 71262951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).