N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide

C22H22ClN9O — CID 86279301

IUPACN-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide
SMILESCn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C22H22ClN9O/c1-31-19(20-27-29-30-28-20)17(13-26-31)14-6-8-15(9-7-14)22(33)32(16-4-2-10-24-12-16)21-18(23)5-3-11-25-21/h3,5-9,11,13,16,24H,2,4,10,12H2,1H3,(H,27,28,29,30)/t16-/m1/s1
InChIKeyUYCLKAVMVXMUDD-MRXNPFEDSA-N
MW463.93 g/mol
LogP2.71
Rot. Bonds5

About N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide

N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 86279301) has the molecular formula C22H22ClN9O and a molecular weight of 463.93 g/mol. Its IUPAC name is N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID86279301
Molecular FormulaC22H22ClN9O
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC NameN-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide
SMILESCn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C22H22ClN9O/c1-31-19(20-27-29-30-28-20)17(13-26-31)14-6-8-15(9-7-14)22(33)32(16-4-2-10-24-12-16)21-18(23)5-3-11-25-21/h3,5-9,11,13,16,24H,2,4,10,12H2,1H3,(H,27,28,29,30)/t16-/m1/s1
InChIKeyUYCLKAVMVXMUDD-MRXNPFEDSA-N
XLogP2.71
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide?
The IUPAC name of N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide (CID 86279301) is N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide.
What is the SMILES notation for N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide?
The canonical SMILES for N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide is Cn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1-c1nn[nH]n1.
What is the InChIKey of N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is UYCLKAVMVXMUDD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22ClN9O/c1-31-19(20-27-29-30-28-20)17(13-26-31)14-6-8-15(9-7-14)22(33)32(16-4-2-10-24-12-16)21-18(23)5-3-11-25-21/h3,5-9,11,13,16,24H,2,4,10,12H2,1H3,(H,27,28,29,30)/t16-/m1/s1.
What are the key properties of N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide?
N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 463.93 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyridinyl)-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 86279301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).