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

C22H20ClN5O — CID 123185906

IUPAC(2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(c2ccccn2)CCC1)c1nn(-c2ccnc(Cl)c2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C22H20ClN5O/c23-18-12-14(5-9-25-18)28-20-15-10-13(15)11-16(20)19(27-28)21(29)26-22(6-3-7-22)17-4-1-2-8-24-17/h1-2,4-5,8-9,12-13,15H,3,6-7,10-11H2,(H,26,29)/t13-,15-/m1/s1
InChIKeyIDWNYUUCDNZTQJ-UKRRQHHQSA-N
MW405.89 g/mol
LogP3.78
Rot. Bonds4

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

(2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (PubChem CID 123185906) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
PubChem CID123185906
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name(2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
SMILESO=C(NC1(c2ccccn2)CCC1)c1nn(-c2ccnc(Cl)c2)c2c1C[C@H]1C[C@@H]21
InChIInChI=1S/C22H20ClN5O/c23-18-12-14(5-9-25-18)28-20-15-10-13(15)11-16(20)19(27-28)21(29)26-22(6-3-7-22)17-4-1-2-8-24-17/h1-2,4-5,8-9,12-13,15H,3,6-7,10-11H2,(H,26,29)/t13-,15-/m1/s1
InChIKeyIDWNYUUCDNZTQJ-UKRRQHHQSA-N
XLogP3.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The IUPAC name of (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide (CID 123185906) is (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide.
What is the SMILES notation for (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The canonical SMILES for (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is O=C(NC1(c2ccccn2)CCC1)c1nn(-c2ccnc(Cl)c2)c2c1C[C@H]1C[C@@H]21.
What is the InChIKey of (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
The InChIKey is IDWNYUUCDNZTQJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-18-12-14(5-9-25-18)28-20-15-10-13(15)11-16(20)19(27-28)21(29)26-22(6-3-7-22)17-4-1-2-8-24-17/h1-2,4-5,8-9,12-13,15H,3,6-7,10-11H2,(H,26,29)/t13-,15-/m1/s1.
What are the key properties of (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide?
(2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-9-(2-chloro-4-pyridinyl)-N-(1-pyridin-2-ylcyclobutyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide is sourced from PubChem (CID 123185906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).