4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide

C24H35F2N5O2S — CID 143263541

IUPAC4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide
SMILESCC(F)/C=C\C=C(\F)C(C)C(=O)Nc1cn[nH]c1C(=O)NC1CCCC(N2CCSCC2)CC1
InChIInChI=1S/C24H35F2N5O2S/c1-16(25)5-3-8-20(26)17(2)23(32)29-21-15-27-30-22(21)24(33)28-18-6-4-7-19(10-9-18)31-11-13-34-14-12-31/h3,5,8,15-19H,4,6-7,9-14H2,1-2H3,(H,27,30)(H,28,33)(H,29,32)/b5-3-,20-8+
InChIKeyCVXCPOIYDNSAOV-LEMQHWLPSA-N
MW495.64 g/mol
LogP4.23
Rot. Bonds8

About 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide

4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide (PubChem CID 143263541) has the molecular formula C24H35F2N5O2S and a molecular weight of 495.64 g/mol. Its IUPAC name is 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide
PubChem CID143263541
Molecular FormulaC24H35F2N5O2S
Molecular Weight495.64 g/mol
Exact Mass495.25
IUPAC Name4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide
SMILESCC(F)/C=C\C=C(\F)C(C)C(=O)Nc1cn[nH]c1C(=O)NC1CCCC(N2CCSCC2)CC1
InChIInChI=1S/C24H35F2N5O2S/c1-16(25)5-3-8-20(26)17(2)23(32)29-21-15-27-30-22(21)24(33)28-18-6-4-7-19(10-9-18)31-11-13-34-14-12-31/h3,5,8,15-19H,4,6-7,9-14H2,1-2H3,(H,27,30)(H,28,33)(H,29,32)/b5-3-,20-8+
InChIKeyCVXCPOIYDNSAOV-LEMQHWLPSA-N
XLogP4.23
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide (CID 143263541) is 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide is CC(F)/C=C\C=C(\F)C(C)C(=O)Nc1cn[nH]c1C(=O)NC1CCCC(N2CCSCC2)CC1.
What is the InChIKey of 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CVXCPOIYDNSAOV-LEMQHWLPSA-N. The full InChI is InChI=1S/C24H35F2N5O2S/c1-16(25)5-3-8-20(26)17(2)23(32)29-21-15-27-30-22(21)24(33)28-18-6-4-7-19(10-9-18)31-11-13-34-14-12-31/h3,5,8,15-19H,4,6-7,9-14H2,1-2H3,(H,27,30)(H,28,33)(H,29,32)/b5-3-,20-8+.
What are the key properties of 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide?
4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide has a molecular weight of 495.64 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E,5Z)-3,7-difluoro-2-methylocta-3,5-dienoyl]amino]-N-(4-thiomorpholin-4-ylcycloheptyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 143263541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).