9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

C17H16ClN5O — CID 75600427

IUPAC9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(C#N)NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1CC1CC21
InChIInChI=1S/C17H16ClN5O/c1-17(2,8-19)21-16(24)14-12-6-9-5-11(9)15(12)23(22-14)13-7-10(18)3-4-20-13/h3-4,7,9,11H,5-6H2,1-2H3,(H,21,24)
InChIKeySFZNWMHZWDDKDL-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.61
Rot. Bonds3

About 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide

9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 75600427) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID75600427
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESCC(C)(C#N)NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1CC1CC21
InChIInChI=1S/C17H16ClN5O/c1-17(2,8-19)21-16(24)14-12-6-9-5-11(9)15(12)23(22-14)13-7-10(18)3-4-20-13/h3-4,7,9,11H,5-6H2,1-2H3,(H,21,24)
InChIKeySFZNWMHZWDDKDL-UHFFFAOYSA-N
XLogP2.61
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 75600427) is 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is CC(C)(C#N)NC(=O)c1nn(-c2cc(Cl)ccn2)c2c1CC1CC21.
What is the InChIKey of 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is SFZNWMHZWDDKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-17(2,8-19)21-16(24)14-12-6-9-5-11(9)15(12)23(22-14)13-7-10(18)3-4-20-13/h3-4,7,9,11H,5-6H2,1-2H3,(H,21,24).
What are the key properties of 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2-pyridinyl)-N-(2-cyanopropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 75600427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).