7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide

C21H21F3N6O — CID 56595052

IUPAC7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCC(C)[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(F)(F)F
InChIInChI=1S/C21H21F3N6O/c1-10(2)18(21(22,23)24)29-20-16-13-5-4-11(12-7-27-30(3)9-12)6-15(13)28-17(16)14(8-26-20)19(25)31/h4-10,18,28H,1-3H3,(H2,25,31)(H,26,29)/t18-/m1/s1
InChIKeyQAACMLAGVGSRKU-GOSISDBHSA-N
MW430.43 g/mol
LogP4.21
Rot. Bonds5

About 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide

7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 56595052) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
PubChem CID56595052
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide
SMILESCC(C)[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(F)(F)F
InChIInChI=1S/C21H21F3N6O/c1-10(2)18(21(22,23)24)29-20-16-13-5-4-11(12-7-27-30(3)9-12)6-15(13)28-17(16)14(8-26-20)19(25)31/h4-10,18,28H,1-3H3,(H2,25,31)(H,26,29)/t18-/m1/s1
InChIKeyQAACMLAGVGSRKU-GOSISDBHSA-N
XLogP4.21
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide?
The IUPAC name of 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide (CID 56595052) is 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide.
What is the SMILES notation for 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide?
The canonical SMILES for 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide is CC(C)[C@@H](Nc1ncc(C(N)=O)c2[nH]c3cc(-c4cnn(C)c4)ccc3c12)C(F)(F)F.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide?
The InChIKey is QAACMLAGVGSRKU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-10(2)18(21(22,23)24)29-20-16-13-5-4-11(12-7-27-30(3)9-12)6-15(13)28-17(16)14(8-26-20)19(25)31/h4-10,18,28H,1-3H3,(H2,25,31)(H,26,29)/t18-/m1/s1.
What are the key properties of 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide?
7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-1-[[(2R)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 56595052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).