1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate

C29H35N9O3 — CID 86279428

IUPAC1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate
SMILESCc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnn(C(C)OC(=O)C(C)C)n2)cc1)[C@@H]1CCCNC1
InChIInChI=1S/C29H35N9O3/c1-18(2)29(40)41-20(4)38-34-26(33-35-38)25-24(17-32-36(25)5)21-10-12-22(13-11-21)28(39)37(23-9-7-14-30-16-23)27-19(3)8-6-15-31-27/h6,8,10-13,15,17-18,20,23,30H,7,9,14,16H2,1-5H3/t20?,23-/m1/s1
InChIKeyWIRFGLSNTOSWHI-GWQXNCQPSA-N
MW557.66 g/mol
LogP3.56
Rot. Bonds8

About 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate

1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate (PubChem CID 86279428) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate
PubChem CID86279428
Molecular FormulaC29H35N9O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate
SMILESCc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnn(C(C)OC(=O)C(C)C)n2)cc1)[C@@H]1CCCNC1
InChIInChI=1S/C29H35N9O3/c1-18(2)29(40)41-20(4)38-34-26(33-35-38)25-24(17-32-36(25)5)21-10-12-22(13-11-21)28(39)37(23-9-7-14-30-16-23)27-19(3)8-6-15-31-27/h6,8,10-13,15,17-18,20,23,30H,7,9,14,16H2,1-5H3/t20?,23-/m1/s1
InChIKeyWIRFGLSNTOSWHI-GWQXNCQPSA-N
XLogP3.56
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate?
The IUPAC name of 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate (CID 86279428) is 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate.
What is the SMILES notation for 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate?
The canonical SMILES for 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate is Cc1cccnc1N(C(=O)c1ccc(-c2cnn(C)c2-c2nnn(C(C)OC(=O)C(C)C)n2)cc1)[C@@H]1CCCNC1.
What is the InChIKey of 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate?
The InChIKey is WIRFGLSNTOSWHI-GWQXNCQPSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-18(2)29(40)41-20(4)38-34-26(33-35-38)25-24(17-32-36(25)5)21-10-12-22(13-11-21)28(39)37(23-9-7-14-30-16-23)27-19(3)8-6-15-31-27/h6,8,10-13,15,17-18,20,23,30H,7,9,14,16H2,1-5H3/t20?,23-/m1/s1.
What are the key properties of 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate?
1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate has a molecular weight of 557.66 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-methyl-4-[4-[(3-methyl-2-pyridinyl)-[(3R)-piperidin-3-yl]carbamoyl]phenyl]pyrazol-5-yl]tetrazol-2-yl]ethyl 2-methylpropanoate is sourced from PubChem (CID 86279428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).