tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C33H40ClFN6O2 — CID 71026952

IUPACtert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCCN(CC)C1CCN(c2cccc(-c3cnn4c(NC(=O)OC(C)(C)C)c(-c5cccc(Cl)c5)c(CF)nc34)c2)CC1
InChIInChI=1S/C33H40ClFN6O2/c1-6-39(7-2)25-14-16-40(17-15-25)26-13-9-10-22(19-26)27-21-36-41-30(27)37-28(20-35)29(23-11-8-12-24(34)18-23)31(41)38-32(42)43-33(3,4)5/h8-13,18-19,21,25H,6-7,14-17,20H2,1-5H3,(H,38,42)
InChIKeyPWZIYMCPLFDRSP-UHFFFAOYSA-N
MW607.17 g/mol
LogP7.84
Rot. Bonds8

About tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 71026952) has the molecular formula C33H40ClFN6O2 and a molecular weight of 607.17 g/mol. Its IUPAC name is tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID71026952
Molecular FormulaC33H40ClFN6O2
Molecular Weight607.17 g/mol
Exact Mass606.29
IUPAC Nametert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCCN(CC)C1CCN(c2cccc(-c3cnn4c(NC(=O)OC(C)(C)C)c(-c5cccc(Cl)c5)c(CF)nc34)c2)CC1
InChIInChI=1S/C33H40ClFN6O2/c1-6-39(7-2)25-14-16-40(17-15-25)26-13-9-10-22(19-26)27-21-36-41-30(27)37-28(20-35)29(23-11-8-12-24(34)18-23)31(41)38-32(42)43-33(3,4)5/h8-13,18-19,21,25H,6-7,14-17,20H2,1-5H3,(H,38,42)
InChIKeyPWZIYMCPLFDRSP-UHFFFAOYSA-N
XLogP7.84
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.17
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 71026952) is tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CCN(CC)C1CCN(c2cccc(-c3cnn4c(NC(=O)OC(C)(C)C)c(-c5cccc(Cl)c5)c(CF)nc34)c2)CC1.
What is the InChIKey of tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is PWZIYMCPLFDRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClFN6O2/c1-6-39(7-2)25-14-16-40(17-15-25)26-13-9-10-22(19-26)27-21-36-41-30(27)37-28(20-35)29(23-11-8-12-24(34)18-23)31(41)38-32(42)43-33(3,4)5/h8-13,18-19,21,25H,6-7,14-17,20H2,1-5H3,(H,38,42).
What are the key properties of tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 607.17 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(3-chlorophenyl)-3-[3-[4-(diethylamino)piperidin-1-yl]phenyl]-5-(fluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 71026952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).