N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide

C19H26BrN5O — CID 134501626

IUPACN-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC(C4CC4)[C@@H](N)C3)c12
InChIInChI=1S/C19H26BrN5O/c1-10(2)19(26)24-15-8-23-18-16(15)17(13(20)7-22-18)25-6-5-12(11-3-4-11)14(21)9-25/h7-8,10-12,14H,3-6,9,21H2,1-2H3,(H,22,23)(H,24,26)/t12?,14-/m0/s1
InChIKeyJCJKSAPMQGZELN-PYMCNQPYSA-N
MW420.36 g/mol
LogP3.48
Rot. Bonds4

About N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide

N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide (PubChem CID 134501626) has the molecular formula C19H26BrN5O and a molecular weight of 420.36 g/mol. Its IUPAC name is N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
PubChem CID134501626
Molecular FormulaC19H26BrN5O
Molecular Weight420.36 g/mol
Exact Mass419.13
IUPAC NameN-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC(C4CC4)[C@@H](N)C3)c12
InChIInChI=1S/C19H26BrN5O/c1-10(2)19(26)24-15-8-23-18-16(15)17(13(20)7-22-18)25-6-5-12(11-3-4-11)14(21)9-25/h7-8,10-12,14H,3-6,9,21H2,1-2H3,(H,22,23)(H,24,26)/t12?,14-/m0/s1
InChIKeyJCJKSAPMQGZELN-PYMCNQPYSA-N
XLogP3.48
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The IUPAC name of N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide (CID 134501626) is N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide is CC(C)C(=O)Nc1c[nH]c2ncc(Br)c(N3CCC(C4CC4)[C@@H](N)C3)c12.
What is the InChIKey of N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
The InChIKey is JCJKSAPMQGZELN-PYMCNQPYSA-N. The full InChI is InChI=1S/C19H26BrN5O/c1-10(2)19(26)24-15-8-23-18-16(15)17(13(20)7-22-18)25-6-5-12(11-3-4-11)14(21)9-25/h7-8,10-12,14H,3-6,9,21H2,1-2H3,(H,22,23)(H,24,26)/t12?,14-/m0/s1.
What are the key properties of N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide?
N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide has a molecular weight of 420.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 134501626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).