5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide

C26H25ClFN7O3 — CID 10152806

IUPAC5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2cnc(NNC(=O)NC3c4cccnc4CCc4c(F)cccc43)c(Cl)c2)C1=O
InChIInChI=1S/C26H25ClFN7O3/c1-35-11-9-21(25(35)37)31-24(36)14-12-18(27)23(30-13-14)33-34-26(38)32-22-16-4-2-6-19(28)15(16)7-8-20-17(22)5-3-10-29-20/h2-6,10,12-13,21-22H,7-9,11H2,1H3,(H,30,33)(H,31,36)(H2,32,34,38)/t21-,22?/m1/s1
InChIKeyPFIYODHJDNKADA-ZMFCMNQTSA-N
MW537.98 g/mol
LogP2.74
Rot. Bonds5

About 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide

5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 10152806) has the molecular formula C26H25ClFN7O3 and a molecular weight of 537.98 g/mol. Its IUPAC name is 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID10152806
Molecular FormulaC26H25ClFN7O3
Molecular Weight537.98 g/mol
Exact Mass537.17
IUPAC Name5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2cnc(NNC(=O)NC3c4cccnc4CCc4c(F)cccc43)c(Cl)c2)C1=O
InChIInChI=1S/C26H25ClFN7O3/c1-35-11-9-21(25(35)37)31-24(36)14-12-18(27)23(30-13-14)33-34-26(38)32-22-16-4-2-6-19(28)15(16)7-8-20-17(22)5-3-10-29-20/h2-6,10,12-13,21-22H,7-9,11H2,1H3,(H,30,33)(H,31,36)(H2,32,34,38)/t21-,22?/m1/s1
InChIKeyPFIYODHJDNKADA-ZMFCMNQTSA-N
XLogP2.74
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.98
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (CID 10152806) is 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is CN1CC[C@@H](NC(=O)c2cnc(NNC(=O)NC3c4cccnc4CCc4c(F)cccc43)c(Cl)c2)C1=O.
What is the InChIKey of 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is PFIYODHJDNKADA-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H25ClFN7O3/c1-35-11-9-21(25(35)37)31-24(36)14-12-18(27)23(30-13-14)33-34-26(38)32-22-16-4-2-6-19(28)15(16)7-8-20-17(22)5-3-10-29-20/h2-6,10,12-13,21-22H,7-9,11H2,1H3,(H,30,33)(H,31,36)(H2,32,34,38)/t21-,22?/m1/s1.
What are the key properties of 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 537.98 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-[(12-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoyl]hydrazinyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10152806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).