4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C21H24N4O2 — CID 59291979

IUPAC4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@@H](c2ccccc2)C[C@@H]1CO
InChIInChI=1S/C21H24N4O2/c22-20(27)17-11-24-21-16(8-9-23-21)19(17)25-18-7-6-14(10-15(18)12-26)13-4-2-1-3-5-13/h1-5,8-9,11,14-15,18,26H,6-7,10,12H2,(H2,22,27)(H2,23,24,25)/t14-,15-,18-/m1/s1
InChIKeyVHTULKSZAMZDOY-IIDMSEBBSA-N
MW364.45 g/mol
LogP3.02
Rot. Bonds5

About 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 59291979) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID59291979
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@@H](c2ccccc2)C[C@@H]1CO
InChIInChI=1S/C21H24N4O2/c22-20(27)17-11-24-21-16(8-9-23-21)19(17)25-18-7-6-14(10-15(18)12-26)13-4-2-1-3-5-13/h1-5,8-9,11,14-15,18,26H,6-7,10,12H2,(H2,22,27)(H2,23,24,25)/t14-,15-,18-/m1/s1
InChIKeyVHTULKSZAMZDOY-IIDMSEBBSA-N
XLogP3.02
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 59291979) is 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@@H](c2ccccc2)C[C@@H]1CO.
What is the InChIKey of 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is VHTULKSZAMZDOY-IIDMSEBBSA-N. The full InChI is InChI=1S/C21H24N4O2/c22-20(27)17-11-24-21-16(8-9-23-21)19(17)25-18-7-6-14(10-15(18)12-26)13-4-2-1-3-5-13/h1-5,8-9,11,14-15,18,26H,6-7,10,12H2,(H2,22,27)(H2,23,24,25)/t14-,15-,18-/m1/s1.
What are the key properties of 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,4R)-2-(hydroxymethyl)-4-phenylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 59291979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).