7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide

C22H22F3N5O2 — CID 166070099

IUPAC7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc2c([nH]c3cc(C#N)ccc32)c1NC1CC(F)(F)C1
InChIInChI=1S/C22H22F3N5O2/c1-21(2,32)16(23)10-28-20(31)14-9-27-17-13-4-3-11(8-26)5-15(13)30-19(17)18(14)29-12-6-22(24,25)7-12/h3-5,9,12,16,30,32H,6-7,10H2,1-2H3,(H,27,29)(H,28,31)/t16-/m1/s1
InChIKeyIUHRBNSUKMSMHK-MRXNPFEDSA-N
MW445.45 g/mol
LogP3.64
Rot. Bonds6

About 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide

7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide (PubChem CID 166070099) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide.

Molecular Properties

Compound Name7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide
PubChem CID166070099
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc2c([nH]c3cc(C#N)ccc32)c1NC1CC(F)(F)C1
InChIInChI=1S/C22H22F3N5O2/c1-21(2,32)16(23)10-28-20(31)14-9-27-17-13-4-3-11(8-26)5-15(13)30-19(17)18(14)29-12-6-22(24,25)7-12/h3-5,9,12,16,30,32H,6-7,10H2,1-2H3,(H,27,29)(H,28,31)/t16-/m1/s1
InChIKeyIUHRBNSUKMSMHK-MRXNPFEDSA-N
XLogP3.64
TPSA113.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide?
The IUPAC name of 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide (CID 166070099) is 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide.
What is the SMILES notation for 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide?
The canonical SMILES for 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc2c([nH]c3cc(C#N)ccc32)c1NC1CC(F)(F)C1.
What is the InChIKey of 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide?
The InChIKey is IUHRBNSUKMSMHK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-21(2,32)16(23)10-28-20(31)14-9-27-17-13-4-3-11(8-26)5-15(13)30-19(17)18(14)29-12-6-22(24,25)7-12/h3-5,9,12,16,30,32H,6-7,10H2,1-2H3,(H,27,29)(H,28,31)/t16-/m1/s1.
What are the key properties of 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide?
7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-4-[(3,3-difluorocyclobutyl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5H-pyrido[3,2-b]indole-3-carboxamide is sourced from PubChem (CID 166070099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).