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

C22H21ClFN9O — CID 121268228

IUPACN-(3-chloro-2-pyridinyl)-3-fluoro-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)cc2F)c1-c1nn[nH]n1
InChIInChI=1S/C22H21ClFN9O/c1-32-19(20-28-30-31-29-20)16(12-27-32)15-7-6-13(10-18(15)24)22(34)33(14-4-2-8-25-11-14)21-17(23)5-3-9-26-21/h3,5-7,9-10,12,14,25H,2,4,8,11H2,1H3,(H,28,29,30,31)/t14-/m1/s1
InChIKeyWDDHVXHOLRXCMY-CQSZACIVSA-N
MW481.92 g/mol
LogP2.85
Rot. Bonds5

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

N-(3-chloro-2-pyridinyl)-3-fluoro-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide (PubChem CID 121268228) has the molecular formula C22H21ClFN9O and a molecular weight of 481.92 g/mol. Its IUPAC name is N-(3-chloro-2-pyridinyl)-3-fluoro-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)-3-fluoro-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide
PubChem CID121268228
Molecular FormulaC22H21ClFN9O
Molecular Weight481.92 g/mol
Exact Mass481.15
IUPAC NameN-(3-chloro-2-pyridinyl)-3-fluoro-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)cc2F)c1-c1nn[nH]n1
InChIInChI=1S/C22H21ClFN9O/c1-32-19(20-28-30-31-29-20)16(12-27-32)15-7-6-13(10-18(15)24)22(34)33(14-4-2-8-25-11-14)21-17(23)5-3-9-26-21/h3,5-7,9-10,12,14,25H,2,4,8,11H2,1H3,(H,28,29,30,31)/t14-/m1/s1
InChIKeyWDDHVXHOLRXCMY-CQSZACIVSA-N
XLogP2.85
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 52.85
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)-3-fluoro-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)-3-fluoro-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide (CID 121268228) is N-(3-chloro-2-pyridinyl)-3-fluoro-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)-3-fluoro-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)-3-fluoro-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)cc2F)c1-c1nn[nH]n1.
What is the InChIKey of N-(3-chloro-2-pyridinyl)-3-fluoro-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide?
The InChIKey is WDDHVXHOLRXCMY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21ClFN9O/c1-32-19(20-28-30-31-29-20)16(12-27-32)15-7-6-13(10-18(15)24)22(34)33(14-4-2-8-25-11-14)21-17(23)5-3-9-26-21/h3,5-7,9-10,12,14,25H,2,4,8,11H2,1H3,(H,28,29,30,31)/t14-/m1/s1.
What are the key properties of N-(3-chloro-2-pyridinyl)-3-fluoro-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide?
N-(3-chloro-2-pyridinyl)-3-fluoro-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide has a molecular weight of 481.92 g/mol, XLogP of 2.85, 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)-3-fluoro-4-[1-methyl-5-(2H-tetrazol-5-yl)pyrazol-4-yl]-N-[(3R)-piperidin-3-yl]benzamide is sourced from PubChem (CID 121268228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).