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

C21H24FN5O2 — CID 166070114

IUPAC7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
SMILESCC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2c1[nH]c1cc(C#N)ccc12
InChIInChI=1S/C21H24FN5O2/c1-11(2)26-18-14(20(28)25-10-16(22)21(3,4)29)9-24-17-13-6-5-12(8-23)7-15(13)27-19(17)18/h5-7,9,11,16,27,29H,10H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1
InChIKeyUPDMXDYDXZHUJW-MRXNPFEDSA-N
MW397.45 g/mol
LogP3.25
Rot. Bonds6

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

7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide (PubChem CID 166070114) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide.

Molecular Properties

Compound Name7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
PubChem CID166070114
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
SMILESCC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2c1[nH]c1cc(C#N)ccc12
InChIInChI=1S/C21H24FN5O2/c1-11(2)26-18-14(20(28)25-10-16(22)21(3,4)29)9-24-17-13-6-5-12(8-23)7-15(13)27-19(17)18/h5-7,9,11,16,27,29H,10H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1
InChIKeyUPDMXDYDXZHUJW-MRXNPFEDSA-N
XLogP3.25
TPSA113.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The IUPAC name of 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide (CID 166070114) is 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide.
What is the SMILES notation for 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The canonical SMILES for 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide is CC(C)Nc1c(C(=O)NC[C@@H](F)C(C)(C)O)cnc2c1[nH]c1cc(C#N)ccc12.
What is the InChIKey of 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The InChIKey is UPDMXDYDXZHUJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-11(2)26-18-14(20(28)25-10-16(22)21(3,4)29)9-24-17-13-6-5-12(8-23)7-15(13)27-19(17)18/h5-7,9,11,16,27,29H,10H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1.
What are the key properties of 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide is sourced from PubChem (CID 166070114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).