tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate

C70H74F2N14O8S2 — CID 161394795

About tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate (PubChem CID 161394795) has the molecular formula C70H74F2N14O8S2 and a molecular weight of 1341.58 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
• PubChem CID: 161394795
• Molecular Formula: C70H74F2N14O8S2
• Molecular Weight: 1341.58 g/mol
• Exact Mass: 1340.52
• IUPAC Name: tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CN)c3)n2)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CN4C(=O)c5ccccc5C4=O)c3)n2)C1
• InChI: InChI=1S/C39H38FN7O5S.C31H36FN7O3S/c1-39(2,3)52-38(51)42-27-12-9-17-45(22-27)33-30(40)15-8-16-31(33)43-34(48)32-23-53-35(44-32)26-18-41-46(20-26)19-24-10-4-5-11-25(24)21-47-36(49)28-13-6-7-14-29(28)37(47)50;1-31(2,3)42-30(41)35-23-10-7-13-38(18-23)27-24(32)11-6-12-25(27)36-28(40)26-19-43-29(37-26)22-15-34-39(17-22)16-21-9-5-4-8-20(21)14-33/h4-8,10-11,13-16,18,20,23,27H,9,12,17,19,21-22H2,1-3H3,(H,42,51)(H,43,48);4-6,8-9,11-12,15,17,19,23H,7,10,13-14,16,18,33H2,1-3H3,(H,35,41)(H,36,40)/t27-;23-/m11/s1
• InChIKey: VTLOEPZFVGQWBB-QVRRHLDCSA-N
• XLogP: 12.13
• TPSA: 266.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.58
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate (CID 161394795) is tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CN)c3)n2)C1.CC(C)(C)OC(=O)N[C@@H]1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4CN4C(=O)c5ccccc5C4=O)c3)n2)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?

The InChIKey is VTLOEPZFVGQWBB-QVRRHLDCSA-N. The full InChI is InChI=1S/C39H38FN7O5S.C31H36FN7O3S/c1-39(2,3)52-38(51)42-27-12-9-17-45(22-27)33-30(40)15-8-16-31(33)43-34(48)32-23-53-35(44-32)26-18-41-46(20-26)19-24-10-4-5-11-25(24)21-47-36(49)28-13-6-7-14-29(28)37(47)50;1-31(2,3)42-30(41)35-23-10-7-13-38(18-23)27-24(32)11-6-12-25(27)36-28(40)26-19-43-29(37-26)22-15-34-39(17-22)16-21-9-5-4-8-20(21)14-33/h4-8,10-11,13-16,18,20,23,27H,9,12,17,19,21-22H2,1-3H3,(H,42,51)(H,43,48);4-6,8-9,11-12,15,17,19,23H,7,10,13-14,16,18,33H2,1-3H3,(H,35,41)(H,36,40)/t27-;23-/m11/s1.

What are the key properties of tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate has a molecular weight of 1341.58 g/mol, XLogP of 12.13, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-(aminomethyl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-[[2-[1-[[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 161394795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).