3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide

C16H18Cl2N4O — CID 133080605

IUPAC3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESNC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@H]3CCCNC3)c2n1
InChIInChI=1S/C16H18Cl2N4O/c17-10-6-11(15(19)23)21-16-12(10)13(18)14(8-3-4-8)22(16)9-2-1-5-20-7-9/h6,8-9,20H,1-5,7H2,(H2,19,23)/t9-/m0/s1
InChIKeyDAGZBPRGFBEYDJ-VIFPVBQESA-N
MW353.25 g/mol
LogP3.24
Rot. Bonds3

About 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide

3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 133080605) has the molecular formula C16H18Cl2N4O and a molecular weight of 353.25 g/mol. Its IUPAC name is 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID133080605
Molecular FormulaC16H18Cl2N4O
Molecular Weight353.25 g/mol
Exact Mass352.09
IUPAC Name3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESNC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@H]3CCCNC3)c2n1
InChIInChI=1S/C16H18Cl2N4O/c17-10-6-11(15(19)23)21-16-12(10)13(18)14(8-3-4-8)22(16)9-2-1-5-20-7-9/h6,8-9,20H,1-5,7H2,(H2,19,23)/t9-/m0/s1
InChIKeyDAGZBPRGFBEYDJ-VIFPVBQESA-N
XLogP3.24
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide (CID 133080605) is 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@H]3CCCNC3)c2n1.
What is the InChIKey of 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is DAGZBPRGFBEYDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18Cl2N4O/c17-10-6-11(15(19)23)21-16-12(10)13(18)14(8-3-4-8)22(16)9-2-1-5-20-7-9/h6,8-9,20H,1-5,7H2,(H2,19,23)/t9-/m0/s1.
What are the key properties of 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide?
3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 353.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-cyclopropyl-1-[(3S)-piperidin-3-yl]pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 133080605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).