N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide

C28H28F2N6O3 — CID 90176119

IUPACN-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H28F2N6O3/c1-16-13-18(5-8-20(16)26(37)33-19-6-7-19)21-15-32-36-25(21)34-28(39-23-4-2-3-22(29)24(23)30)35-27(36)31-14-17-9-11-38-12-10-17/h2-5,8,13,15,17,19H,6-7,9-12,14H2,1H3,(H,33,37)(H,31,34,35)
InChIKeyZDGMFWPHMCSWIN-UHFFFAOYSA-N
MW534.57 g/mol
LogP4.90
Rot. Bonds8

About N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide

N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide (PubChem CID 90176119) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
PubChem CID90176119
Molecular FormulaC28H28F2N6O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC NameN-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H28F2N6O3/c1-16-13-18(5-8-20(16)26(37)33-19-6-7-19)21-15-32-36-25(21)34-28(39-23-4-2-3-22(29)24(23)30)35-27(36)31-14-17-9-11-38-12-10-17/h2-5,8,13,15,17,19H,6-7,9-12,14H2,1H3,(H,33,37)(H,31,34,35)
InChIKeyZDGMFWPHMCSWIN-UHFFFAOYSA-N
XLogP4.90
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide (CID 90176119) is N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide is Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4cccc(F)c4F)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
The InChIKey is ZDGMFWPHMCSWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-16-13-18(5-8-20(16)26(37)33-19-6-7-19)21-15-32-36-25(21)34-28(39-23-4-2-3-22(29)24(23)30)35-27(36)31-14-17-9-11-38-12-10-17/h2-5,8,13,15,17,19H,6-7,9-12,14H2,1H3,(H,33,37)(H,31,34,35).
What are the key properties of N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide?
N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide has a molecular weight of 534.57 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[2-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-2-methylbenzamide is sourced from PubChem (CID 90176119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).