N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide

C31H32F5N7O4S — CID 123703414

IUPACN-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCC=S(C)(=O)NC(=O)C(F)(F)F)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C31H32F5N7O4S/c1-4-46-21-14-23(32)22(24(33)15-21)17-43-27(19-6-7-19)18(2)26(41-43)29-38-16-25(28(40-29)39-20-8-10-37-11-9-20)47-12-5-13-48(3,45)42-30(44)31(34,35)36/h8-11,13-16,19H,4-7,12,17H2,1-3H3,(H,42,44,45)(H,37,38,39,40)
InChIKeyPMRVYNXTLMVIDF-UHFFFAOYSA-N
MW693.70 g/mol
LogP5.47
Rot. Bonds13

About N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide

N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide (PubChem CID 123703414) has the molecular formula C31H32F5N7O4S and a molecular weight of 693.70 g/mol. Its IUPAC name is N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
PubChem CID123703414
Molecular FormulaC31H32F5N7O4S
Molecular Weight693.70 g/mol
Exact Mass693.22
IUPAC NameN-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCC=S(C)(=O)NC(=O)C(F)(F)F)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C31H32F5N7O4S/c1-4-46-21-14-23(32)22(24(33)15-21)17-43-27(19-6-7-19)18(2)26(41-43)29-38-16-25(28(40-29)39-20-8-10-37-11-9-20)47-12-5-13-48(3,45)42-30(44)31(34,35)36/h8-11,13-16,19H,4-7,12,17H2,1-3H3,(H,42,44,45)(H,37,38,39,40)
InChIKeyPMRVYNXTLMVIDF-UHFFFAOYSA-N
XLogP5.47
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide (CID 123703414) is N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCC=S(C)(=O)NC(=O)C(F)(F)F)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1.
What is the InChIKey of N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide?
The InChIKey is PMRVYNXTLMVIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F5N7O4S/c1-4-46-21-14-23(32)22(24(33)15-21)17-43-27(19-6-7-19)18(2)26(41-43)29-38-16-25(28(40-29)39-20-8-10-37-11-9-20)47-12-5-13-48(3,45)42-30(44)31(34,35)36/h8-11,13-16,19H,4-7,12,17H2,1-3H3,(H,42,44,45)(H,37,38,39,40).
What are the key properties of N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide?
N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide has a molecular weight of 693.70 g/mol, XLogP of 5.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxypropylidene-methyl-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123703414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).