N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C20H32N4O2 — CID 70796094

IUPACN-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCC[C@@](O)(CC)CC[C@H](C)Nc1c(C(=O)NCC)cnc2[nH]ccc12
InChIInChI=1S/C20H32N4O2/c1-5-10-20(26,6-2)11-8-14(4)24-17-15-9-12-22-18(15)23-13-16(17)19(25)21-7-3/h9,12-14,26H,5-8,10-11H2,1-4H3,(H,21,25)(H2,22,23,24)/t14-,20-/m0/s1
InChIKeyBWPJAIGAXHCYMQ-XOBRGWDASA-N
MW360.50 g/mol
LogP3.83
Rot. Bonds10

About N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 70796094) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID70796094
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCCC[C@@](O)(CC)CC[C@H](C)Nc1c(C(=O)NCC)cnc2[nH]ccc12
InChIInChI=1S/C20H32N4O2/c1-5-10-20(26,6-2)11-8-14(4)24-17-15-9-12-22-18(15)23-13-16(17)19(25)21-7-3/h9,12-14,26H,5-8,10-11H2,1-4H3,(H,21,25)(H2,22,23,24)/t14-,20-/m0/s1
InChIKeyBWPJAIGAXHCYMQ-XOBRGWDASA-N
XLogP3.83
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 70796094) is N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CCC[C@@](O)(CC)CC[C@H](C)Nc1c(C(=O)NCC)cnc2[nH]ccc12.
What is the InChIKey of N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is BWPJAIGAXHCYMQ-XOBRGWDASA-N. The full InChI is InChI=1S/C20H32N4O2/c1-5-10-20(26,6-2)11-8-14(4)24-17-15-9-12-22-18(15)23-13-16(17)19(25)21-7-3/h9,12-14,26H,5-8,10-11H2,1-4H3,(H,21,25)(H2,22,23,24)/t14-,20-/m0/s1.
What are the key properties of N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[(2S,5S)-5-ethyl-5-hydroxyoctan-2-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 70796094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).