3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C25H29F3N8OS — CID 25072758

IUPAC3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCc1cc(Nc2cc(N3CC4CCCN(C)C4C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C25H29F3N8OS/c1-15-10-21(34-33-15)30-20-11-22(36-13-16-4-3-9-35(2)19(16)14-36)32-24(31-20)38-18-7-5-17(6-8-18)29-23(37)12-25(26,27)28/h5-8,10-11,16,19H,3-4,9,12-14H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyBBHOSTMITIAJNH-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.82
Rot. Bonds7

About 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25072758) has the molecular formula C25H29F3N8OS and a molecular weight of 546.62 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25072758
Molecular FormulaC25H29F3N8OS
Molecular Weight546.62 g/mol
Exact Mass546.21
IUPAC Name3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCc1cc(Nc2cc(N3CC4CCCN(C)C4C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C25H29F3N8OS/c1-15-10-21(34-33-15)30-20-11-22(36-13-16-4-3-9-35(2)19(16)14-36)32-24(31-20)38-18-7-5-17(6-8-18)29-23(37)12-25(26,27)28/h5-8,10-11,16,19H,3-4,9,12-14H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)
InChIKeyBBHOSTMITIAJNH-UHFFFAOYSA-N
XLogP4.82
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25072758) is 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is Cc1cc(Nc2cc(N3CC4CCCN(C)C4C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is BBHOSTMITIAJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8OS/c1-15-10-21(34-33-15)30-20-11-22(36-13-16-4-3-9-35(2)19(16)14-36)32-24(31-20)38-18-7-5-17(6-8-18)29-23(37)12-25(26,27)28/h5-8,10-11,16,19H,3-4,9,12-14H2,1-2H3,(H,29,37)(H2,30,31,32,33,34).
What are the key properties of 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 546.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[4-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25072758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).