4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C24H30FN5O2 — CID 146435154

IUPAC4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCCC(O)c1cc2c(NC3CCC(N)CC3)c(C(=O)Nc3ccc(F)cc3)cnc2[nH]1
InChIInChI=1S/C24H30FN5O2/c1-2-3-21(31)20-12-18-22(28-16-10-6-15(26)7-11-16)19(13-27-23(18)30-20)24(32)29-17-8-4-14(25)5-9-17/h4-5,8-9,12-13,15-16,21,31H,2-3,6-7,10-11,26H2,1H3,(H,29,32)(H2,27,28,30)
InChIKeyPEYCQEMNXVWMJL-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.47
Rot. Bonds7

About 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 146435154) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID146435154
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCCC(O)c1cc2c(NC3CCC(N)CC3)c(C(=O)Nc3ccc(F)cc3)cnc2[nH]1
InChIInChI=1S/C24H30FN5O2/c1-2-3-21(31)20-12-18-22(28-16-10-6-15(26)7-11-16)19(13-27-23(18)30-20)24(32)29-17-8-4-14(25)5-9-17/h4-5,8-9,12-13,15-16,21,31H,2-3,6-7,10-11,26H2,1H3,(H,29,32)(H2,27,28,30)
InChIKeyPEYCQEMNXVWMJL-UHFFFAOYSA-N
XLogP4.47
TPSA116.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 146435154) is 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CCCC(O)c1cc2c(NC3CCC(N)CC3)c(C(=O)Nc3ccc(F)cc3)cnc2[nH]1.
What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is PEYCQEMNXVWMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-2-3-21(31)20-12-18-22(28-16-10-6-15(26)7-11-16)19(13-27-23(18)30-20)24(32)29-17-8-4-14(25)5-9-17/h4-5,8-9,12-13,15-16,21,31H,2-3,6-7,10-11,26H2,1H3,(H,29,32)(H2,27,28,30).
What are the key properties of 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)amino]-N-(4-fluorophenyl)-2-(1-hydroxybutyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 146435154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).