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

C27H26ClFN6O3 — CID 10196350

IUPAC5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2cnc(CNC(=O)NC3c4cnccc4CCc4c(F)cccc43)c(Cl)c2)C1=O
InChIInChI=1S/C27H26ClFN6O3/c1-35-10-8-22(26(35)37)33-25(36)16-11-20(28)23(31-12-16)14-32-27(38)34-24-18-3-2-4-21(29)17(18)6-5-15-7-9-30-13-19(15)24/h2-4,7,9,11-13,22,24H,5-6,8,10,14H2,1H3,(H,33,36)(H2,32,34,38)/t22-,24?/m1/s1
InChIKeyMALKOEIPDDOWOY-LETIRJCYSA-N
MW537.00 g/mol
LogP2.92
Rot. Bonds5

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

5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 10196350) has the molecular formula C27H26ClFN6O3 and a molecular weight of 537.00 g/mol. Its IUPAC name is 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID10196350
Molecular FormulaC27H26ClFN6O3
Molecular Weight537.00 g/mol
Exact Mass536.17
IUPAC Name5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide
SMILESCN1CC[C@@H](NC(=O)c2cnc(CNC(=O)NC3c4cnccc4CCc4c(F)cccc43)c(Cl)c2)C1=O
InChIInChI=1S/C27H26ClFN6O3/c1-35-10-8-22(26(35)37)33-25(36)16-11-20(28)23(31-12-16)14-32-27(38)34-24-18-3-2-4-21(29)17(18)6-5-15-7-9-30-13-19(15)24/h2-4,7,9,11-13,22,24H,5-6,8,10,14H2,1H3,(H,33,36)(H2,32,34,38)/t22-,24?/m1/s1
InChIKeyMALKOEIPDDOWOY-LETIRJCYSA-N
XLogP2.92
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.00
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-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-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide (CID 10196350) is 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is CN1CC[C@@H](NC(=O)c2cnc(CNC(=O)NC3c4cnccc4CCc4c(F)cccc43)c(Cl)c2)C1=O.
What is the InChIKey of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is MALKOEIPDDOWOY-LETIRJCYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3/c1-35-10-8-22(26(35)37)33-25(36)16-11-20(28)23(31-12-16)14-32-27(38)34-24-18-3-2-4-21(29)17(18)6-5-15-7-9-30-13-19(15)24/h2-4,7,9,11-13,22,24H,5-6,8,10,14H2,1H3,(H,33,36)(H2,32,34,38)/t22-,24?/m1/s1.
What are the key properties of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide?
5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 537.00 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 10196350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).