N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

C26H23F4N7OS — CID 59352890

IUPACN-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(N3CCC(F)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C26H23F4N7OS/c1-15-12-22(36-35-15)32-21-13-23(37-11-10-16(27)14-37)34-25(33-21)39-18-8-6-17(7-9-18)31-24(38)19-4-2-3-5-20(19)26(28,29)30/h2-9,12-13,16H,10-11,14H2,1H3,(H,31,38)(H2,32,33,34,35,36)
InChIKeyFKTCVMLRUQCPIF-UHFFFAOYSA-N
MW557.58 g/mol
LogP6.22
Rot. Bonds7

About N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide

N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (PubChem CID 59352890) has the molecular formula C26H23F4N7OS and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
PubChem CID59352890
Molecular FormulaC26H23F4N7OS
Molecular Weight557.58 g/mol
Exact Mass557.16
IUPAC NameN-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(N3CCC(F)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C26H23F4N7OS/c1-15-12-22(36-35-15)32-21-13-23(37-11-10-16(27)14-37)34-25(33-21)39-18-8-6-17(7-9-18)31-24(38)19-4-2-3-5-20(19)26(28,29)30/h2-9,12-13,16H,10-11,14H2,1H3,(H,31,38)(H2,32,33,34,35,36)
InChIKeyFKTCVMLRUQCPIF-UHFFFAOYSA-N
XLogP6.22
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide (CID 59352890) is N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(N3CCC(F)C3)nc(Sc3ccc(NC(=O)c4ccccc4C(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is FKTCVMLRUQCPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N7OS/c1-15-12-22(36-35-15)32-21-13-23(37-11-10-16(27)14-37)34-25(33-21)39-18-8-6-17(7-9-18)31-24(38)19-4-2-3-5-20(19)26(28,29)30/h2-9,12-13,16H,10-11,14H2,1H3,(H,31,38)(H2,32,33,34,35,36).
What are the key properties of N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide?
N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 557.58 g/mol, XLogP of 6.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluoropyrrolidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 59352890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).