(1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

About (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 142495849) has the molecular formula C27H24ClN7O3 and a molecular weight of 529.99 g/mol. Its IUPAC name is (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name	(1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID	142495849
Molecular Formula	C27H24ClN7O3
Molecular Weight	529.99 g/mol
Exact Mass	529.16
IUPAC Name	(1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILES	CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(-c3cncnc3)cc12
InChI	InChI=1S/C27H24ClN7O3/c1-15(36)25-20-10-16(18-11-29-14-30-12-18)6-8-21(20)34(33-25)13-24(37)35-19-7-5-17(9-19)26(35)27(38)32-23-4-2-3-22(28)31-23/h2-4,6,8,10-12,14,17,19,26H,5,7,9,13H2,1H3,(H,31,32,38)/t17-,19+,26-/m0/s1
InChIKey	YSFBOEMAOHDBRE-RYGBOPQRSA-N
XLogP	3.76
TPSA	122.97 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.99
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 142495849) is (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(-c3cncnc3)cc12.

What is the InChIKey of (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is YSFBOEMAOHDBRE-RYGBOPQRSA-N. The full InChI is InChI=1S/C27H24ClN7O3/c1-15(36)25-20-10-16(18-11-29-14-30-12-18)6-8-21(20)34(33-25)13-24(37)35-19-7-5-17(9-19)26(35)27(38)32-23-4-2-3-22(28)31-23/h2-4,6,8,10-12,14,17,19,26H,5,7,9,13H2,1H3,(H,31,32,38)/t17-,19+,26-/m0/s1.

What are the key properties of (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 529.99 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-2-[2-(3-acetyl-5-pyrimidin-5-ylindazol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 142495849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).