[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C17H22ClN5O3 — CID 141399736

IUPAC[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCC(C)C(=O)Nc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](NC(=O)O)C3)c12
InChIInChI=1S/C17H22ClN5O3/c1-9(2)16(24)22-12-7-20-15-13(12)14(11(18)6-19-15)23-5-3-4-10(8-23)21-17(25)26/h6-7,9-10,21H,3-5,8H2,1-2H3,(H,19,20)(H,22,24)(H,25,26)/t10-/m1/s1
InChIKeyYTGAHHFJXZCTRQ-SNVBAGLBSA-N
MW379.85 g/mol
LogP3.05
Rot. Bonds4

About [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 141399736) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
PubChem CID141399736
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
SMILESCC(C)C(=O)Nc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](NC(=O)O)C3)c12
InChIInChI=1S/C17H22ClN5O3/c1-9(2)16(24)22-12-7-20-15-13(12)14(11(18)6-19-15)23-5-3-4-10(8-23)21-17(25)26/h6-7,9-10,21H,3-5,8H2,1-2H3,(H,19,20)(H,22,24)(H,25,26)/t10-/m1/s1
InChIKeyYTGAHHFJXZCTRQ-SNVBAGLBSA-N
XLogP3.05
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[5-bromo-3-[[(2S)-2-methoxypropanoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045557
[1-[5-bromo-3-(2-methylpropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081421
[1-[5-bromo-3-[(2-hydroxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045451
[1-[5-bromo-3-[(2-methyl-3-pyridinyl)methylamino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67081480
N-[4-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
CID 67045398
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]hexanamide;hydrochloride
CID 174629242
tert-butyl N-[[(3R)-1-(3-amino-5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]amino]carbamate
CID 172736754
N-[4-[(3R)-3-amino-4-cyclopropylpiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
CID 134501626
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide
CID 58195503
[1-[5-bromo-3-[[3-(trifluoromethyl)benzoyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
CID 67045847
N-[4-[(3R,4R)-3-amino-4-methoxypiperidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylpropanamide
CID 58195459
N-[4-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-chloropyridine-3-carboxamide;hydrochloride
CID 67045440

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 141399736) is [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is CC(C)C(=O)Nc1c[nH]c2ncc(Cl)c(N3CCC[C@@H](NC(=O)O)C3)c12.
What is the InChIKey of [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
The InChIKey is YTGAHHFJXZCTRQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-9(2)16(24)22-12-7-20-15-13(12)14(11(18)6-19-15)23-5-3-4-10(8-23)21-17(25)26/h6-7,9-10,21H,3-5,8H2,1-2H3,(H,19,20)(H,22,24)(H,25,26)/t10-/m1/s1.
What are the key properties of [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?
[(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 379.85 g/mol, XLogP of 3.05, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-chloro-3-(2-methylpropanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 141399736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).