[4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium

C22H30F2N5O2S+ — CID 163872539

IUPAC[4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium
SMILESCC1C=CC(F)=C(C(=O)Nc2cn[nH]c2C(=O)[NH2+]C2CCC(N3CCSCC3)CC2)C1F
InChIInChI=1S/C22H29F2N5O2S/c1-13-2-7-16(23)18(19(13)24)21(30)27-17-12-25-28-20(17)22(31)26-14-3-5-15(6-4-14)29-8-10-32-11-9-29/h2,7,12-15,19H,3-6,8-11H2,1H3,(H,25,28)(H,26,31)(H,27,30)/p+1
InChIKeyPMCIDWQBXIAJGA-UHFFFAOYSA-O
MW466.58 g/mol
LogP2.18
Rot. Bonds5

About [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium

[4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium (PubChem CID 163872539) has the molecular formula C22H30F2N5O2S+ and a molecular weight of 466.58 g/mol. Its IUPAC name is [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium.

Molecular Properties

Compound Name[4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium
PubChem CID163872539
Molecular FormulaC22H30F2N5O2S+
Molecular Weight466.58 g/mol
Exact Mass466.21
IUPAC Name[4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium
SMILESCC1C=CC(F)=C(C(=O)Nc2cn[nH]c2C(=O)[NH2+]C2CCC(N3CCSCC3)CC2)C1F
InChIInChI=1S/C22H29F2N5O2S/c1-13-2-7-16(23)18(19(13)24)21(30)27-17-12-25-28-20(17)22(31)26-14-3-5-15(6-4-14)29-8-10-32-11-9-29/h2,7,12-15,19H,3-6,8-11H2,1H3,(H,25,28)(H,26,31)(H,27,30)/p+1
InChIKeyPMCIDWQBXIAJGA-UHFFFAOYSA-O
XLogP2.18
TPSA94.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium?
The IUPAC name of [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium (CID 163872539) is [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium.
What is the SMILES notation for [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium?
The canonical SMILES for [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium is CC1C=CC(F)=C(C(=O)Nc2cn[nH]c2C(=O)[NH2+]C2CCC(N3CCSCC3)CC2)C1F.
What is the InChIKey of [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium?
The InChIKey is PMCIDWQBXIAJGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29F2N5O2S/c1-13-2-7-16(23)18(19(13)24)21(30)27-17-12-25-28-20(17)22(31)26-14-3-5-15(6-4-14)29-8-10-32-11-9-29/h2,7,12-15,19H,3-6,8-11H2,1H3,(H,25,28)(H,26,31)(H,27,30)/p+1.
What are the key properties of [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium?
[4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium has a molecular weight of 466.58 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-difluoro-5-methylcyclohexa-1,3-diene-1-carbonyl)amino]-1H-pyrazole-5-carbonyl]-(4-thiomorpholin-4-ylcyclohexyl)azanium is sourced from PubChem (CID 163872539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).