4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide

C22H23F4N7OS — CID 25073678

About 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide

4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide (PubChem CID 25073678) has the molecular formula C22H23F4N7OS and a molecular weight of 509.53 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide.

Molecular Properties

• Compound Name: 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide
• PubChem CID: 25073678
• Molecular Formula: C22H23F4N7OS
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide
• SMILES: Cc1cc(Nc2cc(N3CC[C@H](F)C3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1
• InChI: InChI=1S/C22H23F4N7OS/c1-13-10-18(32-31-13)28-17-11-19(33-9-7-14(23)12-33)30-21(29-17)35-16-4-2-15(3-5-16)27-20(34)6-8-22(24,25)26/h2-5,10-11,14H,6-9,12H2,1H3,(H,27,34)(H2,28,29,30,31,32)/t14-/m0/s1
• InChIKey: KKYHWMQZVPETNK-AWEZNQCLSA-N
• XLogP: 5.23
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide?

The IUPAC name of 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide (CID 25073678) is 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide.

What is the SMILES notation for 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide?

The canonical SMILES for 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide is Cc1cc(Nc2cc(N3CC[C@H](F)C3)nc(Sc3ccc(NC(=O)CCC(F)(F)F)cc3)n2)n[nH]1.

What is the InChIKey of 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide?

The InChIKey is KKYHWMQZVPETNK-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23F4N7OS/c1-13-10-18(32-31-13)28-17-11-19(33-9-7-14(23)12-33)30-21(29-17)35-16-4-2-15(3-5-16)27-20(34)6-8-22(24,25)26/h2-5,10-11,14H,6-9,12H2,1H3,(H,27,34)(H2,28,29,30,31,32)/t14-/m0/s1.

What are the key properties of 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide?

4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide has a molecular weight of 509.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,4-trifluoro-N-[4-[4-[(3S)-3-fluoropyrrolidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butanamide is sourced from PubChem (CID 25073678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).