N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C25H25F4N7OS — CID 16665262

IUPACN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1
InChIInChI=1S/C25H25F4N7OS/c1-14-10-19(35-34-14)31-18-11-20(36-12-24(26,13-36)15-2-3-15)33-22(32-18)38-17-6-4-16(5-7-17)30-21(37)23(8-9-23)25(27,28)29/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,30,37)(H2,31,32,33,34,35)
InChIKeyXUKOKLCDHIAYNR-UHFFFAOYSA-N
MW547.58 g/mol
LogP5.62
Rot. Bonds8

About N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 16665262) has the molecular formula C25H25F4N7OS and a molecular weight of 547.58 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID16665262
Molecular FormulaC25H25F4N7OS
Molecular Weight547.58 g/mol
Exact Mass547.18
IUPAC NameN-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1
InChIInChI=1S/C25H25F4N7OS/c1-14-10-19(35-34-14)31-18-11-20(36-12-24(26,13-36)15-2-3-15)33-22(32-18)38-17-6-4-16(5-7-17)30-21(37)23(8-9-23)25(27,28)29/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,30,37)(H2,31,32,33,34,35)
InChIKeyXUKOKLCDHIAYNR-UHFFFAOYSA-N
XLogP5.62
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.62
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-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 16665262) is N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc(NC(=O)C4(C(F)(F)F)CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is XUKOKLCDHIAYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7OS/c1-14-10-19(35-34-14)31-18-11-20(36-12-24(26,13-36)15-2-3-15)33-22(32-18)38-17-6-4-16(5-7-17)30-21(37)23(8-9-23)25(27,28)29/h4-7,10-11,15H,2-3,8-9,12-13H2,1H3,(H,30,37)(H2,31,32,33,34,35).
What are the key properties of N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 547.58 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 16665262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).