tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H36F2N6O4 — CID 140912812

About tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912812) has the molecular formula C34H36F2N6O4 and a molecular weight of 630.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912812
• Molecular Formula: C34H36F2N6O4
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.28
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)[C@H]3CC3(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C34H36F2N6O4/c1-20-12-13-22-23(9-5-11-26(22)40-29(43)25-18-34(25,35)36)28(20)45-30-24(10-6-15-37-30)27-14-16-38-31(41-27)39-21-8-7-17-42(19-21)32(44)46-33(2,3)4/h5-6,9-16,21,25H,7-8,17-19H2,1-4H3,(H,40,43)(H,38,39,41)/t21-,25+/m0/s1
• InChIKey: BJEKSUDBCFEVBP-SQJMNOBHSA-N
• XLogP: 7.20
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912812) is tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)[C@H]3CC3(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is BJEKSUDBCFEVBP-SQJMNOBHSA-N. The full InChI is InChI=1S/C34H36F2N6O4/c1-20-12-13-22-23(9-5-11-26(22)40-29(43)25-18-34(25,35)36)28(20)45-30-24(10-6-15-37-30)27-14-16-38-31(41-27)39-21-8-7-17-42(19-21)32(44)46-33(2,3)4/h5-6,9-16,21,25H,7-8,17-19H2,1-4H3,(H,40,43)(H,38,39,41)/t21-,25+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 630.70 g/mol, XLogP of 7.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).