N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C26H29F5N8OS — CID 25073679

IUPACN-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCC(F)(F)C4)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C26H29F5N8OS/c1-16-12-21(37-36-16)33-20-13-22(38-9-6-18(7-10-38)39-11-8-25(27,28)15-39)35-24(34-20)41-19-4-2-17(3-5-19)32-23(40)14-26(29,30)31/h2-5,12-13,18H,6-11,14-15H2,1H3,(H,32,40)(H2,33,34,35,36,37)
InChIKeyYMOSGVBQQIWMHM-UHFFFAOYSA-N
MW596.63 g/mol
LogP5.60
Rot. Bonds8

About N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 25073679) has the molecular formula C26H29F5N8OS and a molecular weight of 596.63 g/mol. Its IUPAC name is N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID25073679
Molecular FormulaC26H29F5N8OS
Molecular Weight596.63 g/mol
Exact Mass596.21
IUPAC NameN-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCC(F)(F)C4)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C26H29F5N8OS/c1-16-12-21(37-36-16)33-20-13-22(38-9-6-18(7-10-38)39-11-8-25(27,28)15-39)35-24(34-20)41-19-4-2-17(3-5-19)32-23(40)14-26(29,30)31/h2-5,12-13,18H,6-11,14-15H2,1H3,(H,32,40)(H2,33,34,35,36,37)
InChIKeyYMOSGVBQQIWMHM-UHFFFAOYSA-N
XLogP5.60
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 25073679) is N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is Cc1cc(Nc2cc(N3CCC(N4CCC(F)(F)C4)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is YMOSGVBQQIWMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N8OS/c1-16-12-21(37-36-16)33-20-13-22(38-9-6-18(7-10-38)39-11-8-25(27,28)15-39)35-24(34-20)41-19-4-2-17(3-5-19)32-23(40)14-26(29,30)31/h2-5,12-13,18H,6-11,14-15H2,1H3,(H,32,40)(H2,33,34,35,36,37).
What are the key properties of N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 596.63 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 25073679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).