tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate

C32H35F2N5O4 — CID 46231671

IUPACtert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nccc(-c5ccc(OC(F)F)c(OCC6CC6)c5)n4n3)c2)CC1
InChIInChI=1S/C32H35F2N5O4/c1-32(2,3)43-31(40)38-15-13-37(14-16-38)24-6-4-5-22(17-24)25-19-29-35-12-11-26(39(29)36-25)23-9-10-27(42-30(33)34)28(18-23)41-20-21-7-8-21/h4-6,9-12,17-19,21,30H,7-8,13-16,20H2,1-3H3
InChIKeyFHZWYBFVPRCDDE-UHFFFAOYSA-N
MW591.66 g/mol
LogP6.51
Rot. Bonds8

About tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 46231671) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID46231671
Molecular FormulaC32H35F2N5O4
Molecular Weight591.66 g/mol
Exact Mass591.27
IUPAC Nametert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nccc(-c5ccc(OC(F)F)c(OCC6CC6)c5)n4n3)c2)CC1
InChIInChI=1S/C32H35F2N5O4/c1-32(2,3)43-31(40)38-15-13-37(14-16-38)24-6-4-5-22(17-24)25-19-29-35-12-11-26(39(29)36-25)23-9-10-27(42-30(33)34)28(18-23)41-20-21-7-8-21/h4-6,9-12,17-19,21,30H,7-8,13-16,20H2,1-3H3
InChIKeyFHZWYBFVPRCDDE-UHFFFAOYSA-N
XLogP6.51
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate (CID 46231671) is tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc4nccc(-c5ccc(OC(F)F)c(OCC6CC6)c5)n4n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is FHZWYBFVPRCDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O4/c1-32(2,3)43-31(40)38-15-13-37(14-16-38)24-6-4-5-22(17-24)25-19-29-35-12-11-26(39(29)36-25)23-9-10-27(42-30(33)34)28(18-23)41-20-21-7-8-21/h4-6,9-12,17-19,21,30H,7-8,13-16,20H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 591.66 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 46231671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).