tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate

C33H37FN8O3S — CID 123270550

IUPACtert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4C4CN=NC4)c3)n2)C1
InChIInChI=1S/C33H37FN8O3S/c1-33(2,3)45-32(44)38-24-9-7-13-41(19-24)29-26(34)11-6-12-27(29)39-30(43)28-20-46-31(40-28)23-16-37-42(18-23)17-21-8-4-5-10-25(21)22-14-35-36-15-22/h4-6,8,10-12,16,18,20,22,24H,7,9,13-15,17,19H2,1-3H3,(H,38,44)(H,39,43)
InChIKeyDBFLSSPRMBHAHY-UHFFFAOYSA-N
MW644.78 g/mol
LogP6.49
Rot. Bonds8

About tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate (PubChem CID 123270550) has the molecular formula C33H37FN8O3S and a molecular weight of 644.78 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
PubChem CID123270550
Molecular FormulaC33H37FN8O3S
Molecular Weight644.78 g/mol
Exact Mass644.27
IUPAC Nametert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4C4CN=NC4)c3)n2)C1
InChIInChI=1S/C33H37FN8O3S/c1-33(2,3)45-32(44)38-24-9-7-13-41(19-24)29-26(34)11-6-12-27(29)39-30(43)28-20-46-31(40-28)23-16-37-42(18-23)17-21-8-4-5-10-25(21)22-14-35-36-15-22/h4-6,8,10-12,16,18,20,22,24H,7,9,13-15,17,19H2,1-3H3,(H,38,44)(H,39,43)
InChIKeyDBFLSSPRMBHAHY-UHFFFAOYSA-N
XLogP6.49
TPSA126.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate (CID 123270550) is tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)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-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2c(F)cccc2NC(=O)c2csc(-c3cnn(Cc4ccccc4C4CN=NC4)c3)n2)C1.
What is the InChIKey of tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?
The InChIKey is DBFLSSPRMBHAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN8O3S/c1-33(2,3)45-32(44)38-24-9-7-13-41(19-24)29-26(34)11-6-12-27(29)39-30(43)28-20-46-31(40-28)23-16-37-42(18-23)17-21-8-4-5-10-25(21)22-14-35-36-15-22/h4-6,8,10-12,16,18,20,22,24H,7,9,13-15,17,19H2,1-3H3,(H,38,44)(H,39,43).
What are the key properties of tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate has a molecular weight of 644.78 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[2-[1-[[2-(4,5-dihydro-3H-pyrazol-4-yl)phenyl]methyl]pyrazol-4-yl]-1,3-thiazole-4-carbonyl]amino]-6-fluorophenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 123270550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).