tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C30H34F2N8O6 — CID 138727858

IUPACtert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(C(=O)Nc3cn(-c4ccc(C(=O)OC)cc4)nc3C(F)F)cnn12
InChIInChI=1S/C30H34F2N8O6/c1-30(2,3)46-29(43)38-12-10-37(11-13-38)23-14-20(17-44-4)40-26(35-23)21(15-33-40)27(41)34-22-16-39(36-24(22)25(31)32)19-8-6-18(7-9-19)28(42)45-5/h6-9,14-16,25H,10-13,17H2,1-5H3,(H,34,41)
InChIKeyBYELETXZZFUSTC-UHFFFAOYSA-N
MW640.65 g/mol
LogP4.09
Rot. Bonds8

About tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 138727858) has the molecular formula C30H34F2N8O6 and a molecular weight of 640.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID138727858
Molecular FormulaC30H34F2N8O6
Molecular Weight640.65 g/mol
Exact Mass640.26
IUPAC Nametert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(C(=O)Nc3cn(-c4ccc(C(=O)OC)cc4)nc3C(F)F)cnn12
InChIInChI=1S/C30H34F2N8O6/c1-30(2,3)46-29(43)38-12-10-37(11-13-38)23-14-20(17-44-4)40-26(35-23)21(15-33-40)27(41)34-22-16-39(36-24(22)25(31)32)19-8-6-18(7-9-19)28(42)45-5/h6-9,14-16,25H,10-13,17H2,1-5H3,(H,34,41)
InChIKeyBYELETXZZFUSTC-UHFFFAOYSA-N
XLogP4.09
TPSA145.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 138727858) is tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is COCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(C(=O)Nc3cn(-c4ccc(C(=O)OC)cc4)nc3C(F)F)cnn12.
What is the InChIKey of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is BYELETXZZFUSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O6/c1-30(2,3)46-29(43)38-12-10-37(11-13-38)23-14-20(17-44-4)40-26(35-23)21(15-33-40)27(41)34-22-16-39(36-24(22)25(31)32)19-8-6-18(7-9-19)28(42)45-5/h6-9,14-16,25H,10-13,17H2,1-5H3,(H,34,41).
What are the key properties of tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 640.65 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[3-(difluoromethyl)-1-(4-methoxycarbonylphenyl)pyrazol-4-yl]carbamoyl]-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138727858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).