N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C24H26F3N7O3S — CID 25073373

IUPACN-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Nc2cc(N3CCC4(CC3)OCCO4)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H26F3N7O3S/c1-15-12-19(33-32-15)29-18-13-20(34-8-6-23(7-9-34)36-10-11-37-23)31-22(30-18)38-17-4-2-16(3-5-17)28-21(35)14-24(25,26)27/h2-5,12-13H,6-11,14H2,1H3,(H,28,35)(H2,29,30,31,32,33)
InChIKeyHGNOSXRYAMGPIR-UHFFFAOYSA-N
MW549.58 g/mol
LogP4.64
Rot. Bonds7

About N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 25073373) has the molecular formula C24H26F3N7O3S and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID25073373
Molecular FormulaC24H26F3N7O3S
Molecular Weight549.58 g/mol
Exact Mass549.18
IUPAC NameN-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Nc2cc(N3CCC4(CC3)OCCO4)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C24H26F3N7O3S/c1-15-12-19(33-32-15)29-18-13-20(34-8-6-23(7-9-34)36-10-11-37-23)31-22(30-18)38-17-4-2-16(3-5-17)28-21(35)14-24(25,26)27/h2-5,12-13H,6-11,14H2,1H3,(H,28,35)(H2,29,30,31,32,33)
InChIKeyHGNOSXRYAMGPIR-UHFFFAOYSA-N
XLogP4.64
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 25073373) is N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is Cc1cc(Nc2cc(N3CCC4(CC3)OCCO4)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is HGNOSXRYAMGPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3S/c1-15-12-19(33-32-15)29-18-13-20(34-8-6-23(7-9-34)36-10-11-37-23)31-22(30-18)38-17-4-2-16(3-5-17)28-21(35)14-24(25,26)27/h2-5,12-13H,6-11,14H2,1H3,(H,28,35)(H2,29,30,31,32,33).
What are the key properties of N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 549.58 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 25073373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).