N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide

C22H27N5O — CID 95728145

IUPACN-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(-c2cc(NC3CCNCC3)nc3[nH]ccc23)cc1
InChIInChI=1S/C22H27N5O/c1-14(25-15(2)28)16-3-5-17(6-4-16)20-13-21(26-18-7-10-23-11-8-18)27-22-19(20)9-12-24-22/h3-6,9,12-14,18,23H,7-8,10-11H2,1-2H3,(H,25,28)(H2,24,26,27)/t14-/m1/s1
InChIKeyRNRZGTLXIYSOFL-CQSZACIVSA-N
MW377.49 g/mol
LogP3.59
Rot. Bonds5

About N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide

N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide (PubChem CID 95728145) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide
PubChem CID95728145
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(-c2cc(NC3CCNCC3)nc3[nH]ccc23)cc1
InChIInChI=1S/C22H27N5O/c1-14(25-15(2)28)16-3-5-17(6-4-16)20-13-21(26-18-7-10-23-11-8-18)27-22-19(20)9-12-24-22/h3-6,9,12-14,18,23H,7-8,10-11H2,1-2H3,(H,25,28)(H2,24,26,27)/t14-/m1/s1
InChIKeyRNRZGTLXIYSOFL-CQSZACIVSA-N
XLogP3.59
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide (CID 95728145) is N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide is CC(=O)N[C@H](C)c1ccc(-c2cc(NC3CCNCC3)nc3[nH]ccc23)cc1.
What is the InChIKey of N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide?
The InChIKey is RNRZGTLXIYSOFL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27N5O/c1-14(25-15(2)28)16-3-5-17(6-4-16)20-13-21(26-18-7-10-23-11-8-18)27-22-19(20)9-12-24-22/h3-6,9,12-14,18,23H,7-8,10-11H2,1-2H3,(H,25,28)(H2,24,26,27)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide?
N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide has a molecular weight of 377.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 95728145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).