tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

C32H42F2N4O3 — CID 68978869

About tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 68978869) has the molecular formula C32H42F2N4O3 and a molecular weight of 568.71 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• PubChem CID: 68978869
• Molecular Formula: C32H42F2N4O3
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.32
• IUPAC Name: tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1
• InChI: InChI=1S/C32H42F2N4O3/c1-30(2,3)22-8-7-9-23(15-22)32(11-10-26-21(17-32)18-36-38-26)35-19-28(39)27(37-29(40)41-31(4,5)6)14-20-12-24(33)16-25(34)13-20/h7-9,12-13,15-16,18,27-28,35,39H,10-11,14,17,19H2,1-6H3,(H,36,38)(H,37,40)/t27?,28-,32?/m0/s1
• InChIKey: LIEXXEJPZOLJPM-PFOYYZJDSA-N
• XLogP: 5.46
• TPSA: 99.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 68978869) is tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2[nH]ncc2C1.

What is the InChIKey of tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

The InChIKey is LIEXXEJPZOLJPM-PFOYYZJDSA-N. The full InChI is InChI=1S/C32H42F2N4O3/c1-30(2,3)22-8-7-9-23(15-22)32(11-10-26-21(17-32)18-36-38-26)35-19-28(39)27(37-29(40)41-31(4,5)6)14-20-12-24(33)16-25(34)13-20/h7-9,12-13,15-16,18,27-28,35,39H,10-11,14,17,19H2,1-6H3,(H,36,38)(H,37,40)/t27?,28-,32?/m0/s1.

What are the key properties of tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate?

tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 568.71 g/mol, XLogP of 5.46, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 68978869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).