N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide

C23H28N6O2 — CID 118644467

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccn(C4CCC4)c3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C23H28N6O2/c1-14-12-28(13-17(24)21(14)30)20-7-9-25-11-19(20)27-23(31)18-6-5-15-8-10-29(22(15)26-18)16-3-2-4-16/h5-11,14,16-17,21,30H,2-4,12-13,24H2,1H3,(H,27,31)/t14-,17+,21+/m0/s1
InChIKeyXRFGJWXIXBCMST-AVBTWRTFSA-N
MW420.52 g/mol
LogP2.55
Rot. Bonds4

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 118644467) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID118644467
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccn(C4CCC4)c3n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C23H28N6O2/c1-14-12-28(13-17(24)21(14)30)20-7-9-25-11-19(20)27-23(31)18-6-5-15-8-10-29(22(15)26-18)16-3-2-4-16/h5-11,14,16-17,21,30H,2-4,12-13,24H2,1H3,(H,27,31)/t14-,17+,21+/m0/s1
InChIKeyXRFGJWXIXBCMST-AVBTWRTFSA-N
XLogP2.55
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide (CID 118644467) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc3ccn(C4CCC4)c3n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is XRFGJWXIXBCMST-AVBTWRTFSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-14-12-28(13-17(24)21(14)30)20-7-9-25-11-19(20)27-23(31)18-6-5-15-8-10-29(22(15)26-18)16-3-2-4-16/h5-11,14,16-17,21,30H,2-4,12-13,24H2,1H3,(H,27,31)/t14-,17+,21+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-cyclobutylpyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 118644467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).