N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid

C29H30F5N7O2S — CID 172570210

IUPACN-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid
SMILESCCN(C)SNc1cc(F)cc(-c2cn(-c3ccc(N4CCNCC4)cc3)nc2-c2ccncc2)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29F2N7S.C2HF3O2/c1-3-34(2)37-33-25-17-20(28)16-23(26(25)29)24-18-36(32-27(24)19-8-10-30-11-9-19)22-6-4-21(5-7-22)35-14-12-31-13-15-35;3-2(4,5)1(6)7/h4-11,16-18,31,33H,3,12-15H2,1-2H3;(H,6,7)
InChIKeyKLSJAYLQFKDKIP-UHFFFAOYSA-N
MW635.66 g/mol
LogP5.85
Rot. Bonds8

About N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid

N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid (PubChem CID 172570210) has the molecular formula C29H30F5N7O2S and a molecular weight of 635.66 g/mol. Its IUPAC name is N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid
PubChem CID172570210
Molecular FormulaC29H30F5N7O2S
Molecular Weight635.66 g/mol
Exact Mass635.21
IUPAC NameN-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid
SMILESCCN(C)SNc1cc(F)cc(-c2cn(-c3ccc(N4CCNCC4)cc3)nc2-c2ccncc2)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29F2N7S.C2HF3O2/c1-3-34(2)37-33-25-17-20(28)16-23(26(25)29)24-18-36(32-27(24)19-8-10-30-11-9-19)22-6-4-21(5-7-22)35-14-12-31-13-15-35;3-2(4,5)1(6)7/h4-11,16-18,31,33H,3,12-15H2,1-2H3;(H,6,7)
InChIKeyKLSJAYLQFKDKIP-UHFFFAOYSA-N
XLogP5.85
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid (CID 172570210) is N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid is CCN(C)SNc1cc(F)cc(-c2cn(-c3ccc(N4CCNCC4)cc3)nc2-c2ccncc2)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid?
The InChIKey is KLSJAYLQFKDKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7S.C2HF3O2/c1-3-34(2)37-33-25-17-20(28)16-23(26(25)29)24-18-36(32-27(24)19-8-10-30-11-9-19)22-6-4-21(5-7-22)35-14-12-31-13-15-35;3-2(4,5)1(6)7/h4-11,16-18,31,33H,3,12-15H2,1-2H3;(H,6,7).
What are the key properties of N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid?
N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid has a molecular weight of 635.66 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(methyl)amino]sulfanyl-2,5-difluoro-3-[1-(4-piperazin-1-ylphenyl)-3-pyridin-4-ylpyrazol-4-yl]aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172570210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).