(3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide

C30H32F2N6O3 — CID 161083729

About (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide

(3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide (PubChem CID 161083729) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide.

Molecular Properties

• Compound Name: (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide
• PubChem CID: 161083729
• Molecular Formula: C30H32F2N6O3
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.25
• IUPAC Name: (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide
• SMILES: Cc1ccc2c(NC(=O)C[C@@H](O)C(C)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
• InChI: InChI=1S/C30H32F2N6O3/c1-18-10-11-20-21(7-3-9-23(20)37-26(40)16-25(39)30(2,31)32)27(18)41-28-22(8-5-14-34-28)24-12-15-35-29(38-24)36-19-6-4-13-33-17-19/h3,5,7-12,14-15,19,25,33,39H,4,6,13,16-17H2,1-2H3,(H,37,40)(H,35,36,38)/t19-,25+/m0/s1
• InChIKey: WYZUGSQTSHSEFK-UQBPGWFLSA-N
• XLogP: 5.30
• TPSA: 121.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide?

The IUPAC name of (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide (CID 161083729) is (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide.

What is the SMILES notation for (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide?

The canonical SMILES for (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide is Cc1ccc2c(NC(=O)C[C@@H](O)C(C)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.

What is the InChIKey of (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide?

The InChIKey is WYZUGSQTSHSEFK-UQBPGWFLSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-18-10-11-20-21(7-3-9-23(20)37-26(40)16-25(39)30(2,31)32)27(18)41-28-22(8-5-14-34-28)24-12-15-35-29(38-24)36-19-6-4-13-33-17-19/h3,5,7-12,14-15,19,25,33,39H,4,6,13,16-17H2,1-2H3,(H,37,40)(H,35,36,38)/t19-,25+/m0/s1.

What are the key properties of (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide?

(3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide has a molecular weight of 562.62 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4,4-difluoro-3-hydroxy-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]pentanamide is sourced from PubChem (CID 161083729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).