1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

C24H22Cl2N8O — CID 66866336

IUPAC1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C24H22Cl2N8O/c25-18-3-1-4-19(21(18)26)34-24(30-31-32-34)17-11-16(12-29-22(17)27)15-8-6-14(7-9-15)13-33-10-2-5-20(33)23(28)35/h1,3-4,6-9,11-12,20H,2,5,10,13H2,(H2,27,29)(H2,28,35)
InChIKeyKYEBARGPDPQTSJ-UHFFFAOYSA-N
MW509.40 g/mol
LogP3.73
Rot. Bonds6

About 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 66866336) has the molecular formula C24H22Cl2N8O and a molecular weight of 509.40 g/mol. Its IUPAC name is 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID66866336
Molecular FormulaC24H22Cl2N8O
Molecular Weight509.40 g/mol
Exact Mass508.13
IUPAC Name1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1
InChIInChI=1S/C24H22Cl2N8O/c25-18-3-1-4-19(21(18)26)34-24(30-31-32-34)17-11-16(12-29-22(17)27)15-8-6-14(7-9-15)13-33-10-2-5-20(33)23(28)35/h1,3-4,6-9,11-12,20H,2,5,10,13H2,(H2,27,29)(H2,28,35)
InChIKeyKYEBARGPDPQTSJ-UHFFFAOYSA-N
XLogP3.73
TPSA128.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 66866336) is 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1ccc(-c2cnc(N)c(-c3nnnn3-c3cccc(Cl)c3Cl)c2)cc1.
What is the InChIKey of 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KYEBARGPDPQTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N8O/c25-18-3-1-4-19(21(18)26)34-24(30-31-32-34)17-11-16(12-29-22(17)27)15-8-6-14(7-9-15)13-33-10-2-5-20(33)23(28)35/h1,3-4,6-9,11-12,20H,2,5,10,13H2,(H2,27,29)(H2,28,35).
What are the key properties of 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[6-amino-5-[1-(2,3-dichlorophenyl)tetrazol-5-yl]-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66866336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).