N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide

C25H34F3N5O3S — CID 170392094

IUPACN-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCOCNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1C[C@](C)(SC)CC1(C)C
InChIInChI=1S/C25H34F3N5O3S/c1-22(2)14-23(3,37-5)15-32(22)20-17(21(34)29-16-35-4)6-7-18(30-20)33-12-8-19(31-33)36-13-11-24(9-10-24)25(26,27)28/h6-8,12H,9-11,13-16H2,1-5H3,(H,29,34)/t23-/m1/s1
InChIKeyITTMCFSFGODSRM-HSZRJFAPSA-N
MW541.64 g/mol
LogP4.82
Rot. Bonds10

About N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide

N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 170392094) has the molecular formula C25H34F3N5O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID170392094
Molecular FormulaC25H34F3N5O3S
Molecular Weight541.64 g/mol
Exact Mass541.23
IUPAC NameN-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCOCNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1C[C@](C)(SC)CC1(C)C
InChIInChI=1S/C25H34F3N5O3S/c1-22(2)14-23(3,37-5)15-32(22)20-17(21(34)29-16-35-4)6-7-18(30-20)33-12-8-19(31-33)36-13-11-24(9-10-24)25(26,27)28/h6-8,12H,9-11,13-16H2,1-5H3,(H,29,34)/t23-/m1/s1
InChIKeyITTMCFSFGODSRM-HSZRJFAPSA-N
XLogP4.82
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 170392094) is N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide is COCNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1C[C@](C)(SC)CC1(C)C.
What is the InChIKey of N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ITTMCFSFGODSRM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34F3N5O3S/c1-22(2)14-23(3,37-5)15-32(22)20-17(21(34)29-16-35-4)6-7-18(30-20)33-12-8-19(31-33)36-13-11-24(9-10-24)25(26,27)28/h6-8,12H,9-11,13-16H2,1-5H3,(H,29,34)/t23-/m1/s1.
What are the key properties of N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 541.64 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methoxymethyl)-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4R)-2,2,4-trimethyl-4-methylsulfanylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170392094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).