6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide

C23H27F3N6O — CID 147481318

IUPAC6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide
SMILESCCn1ccc2c(Nc3nc(N[C@@H]4CCCC(F)(F)[C@@H]4NC)c(F)cc3C(N)=O)cccc21
InChIInChI=1S/C23H27F3N6O/c1-3-32-11-9-13-16(6-4-8-18(13)32)29-21-14(20(27)33)12-15(24)22(31-21)30-17-7-5-10-23(25,26)19(17)28-2/h4,6,8-9,11-12,17,19,28H,3,5,7,10H2,1-2H3,(H2,27,33)(H2,29,30,31)/t17-,19-/m1/s1
InChIKeyFDRVJXPQDODOMZ-IEBWSBKVSA-N
MW460.50 g/mol
LogP4.23
Rot. Bonds7

About 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide

6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide (PubChem CID 147481318) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide
PubChem CID147481318
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide
SMILESCCn1ccc2c(Nc3nc(N[C@@H]4CCCC(F)(F)[C@@H]4NC)c(F)cc3C(N)=O)cccc21
InChIInChI=1S/C23H27F3N6O/c1-3-32-11-9-13-16(6-4-8-18(13)32)29-21-14(20(27)33)12-15(24)22(31-21)30-17-7-5-10-23(25,26)19(17)28-2/h4,6,8-9,11-12,17,19,28H,3,5,7,10H2,1-2H3,(H2,27,33)(H2,29,30,31)/t17-,19-/m1/s1
InChIKeyFDRVJXPQDODOMZ-IEBWSBKVSA-N
XLogP4.23
TPSA97.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide (CID 147481318) is 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide is CCn1ccc2c(Nc3nc(N[C@@H]4CCCC(F)(F)[C@@H]4NC)c(F)cc3C(N)=O)cccc21.
What is the InChIKey of 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide?
The InChIKey is FDRVJXPQDODOMZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H27F3N6O/c1-3-32-11-9-13-16(6-4-8-18(13)32)29-21-14(20(27)33)12-15(24)22(31-21)30-17-7-5-10-23(25,26)19(17)28-2/h4,6,8-9,11-12,17,19,28H,3,5,7,10H2,1-2H3,(H2,27,33)(H2,29,30,31)/t17-,19-/m1/s1.
What are the key properties of 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide?
6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide has a molecular weight of 460.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2R)-3,3-difluoro-2-(methylamino)cyclohexyl]amino]-2-[(1-ethylindol-4-yl)amino]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 147481318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).