3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C30H29F3N6O4 — CID 167844891

IUPAC3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCNC(=O)c1cc(-c2cnn3cc(-c4ccc(CN5C[C@H]6C[C@@H]5CO6)nc4)c(O[C@H]4CCOC4)nc23)c(F)c(C(F)F)c1
InChIInChI=1S/C30H29F3N6O4/c1-34-29(40)17-6-22(26(31)23(7-17)27(32)33)24-10-36-39-13-25(30(37-28(24)39)43-20-4-5-41-15-20)16-2-3-18(35-9-16)11-38-12-21-8-19(38)14-42-21/h2-3,6-7,9-10,13,19-21,27H,4-5,8,11-12,14-15H2,1H3,(H,34,40)/t19-,20+,21-/m1/s1
InChIKeyOFCWFJKFHSHKEE-QHAWAJNXSA-N
MW594.59 g/mol
LogP4.04
Rot. Bonds8

About 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide

3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 167844891) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID167844891
Molecular FormulaC30H29F3N6O4
Molecular Weight594.59 g/mol
Exact Mass594.22
IUPAC Name3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCNC(=O)c1cc(-c2cnn3cc(-c4ccc(CN5C[C@H]6C[C@@H]5CO6)nc4)c(O[C@H]4CCOC4)nc23)c(F)c(C(F)F)c1
InChIInChI=1S/C30H29F3N6O4/c1-34-29(40)17-6-22(26(31)23(7-17)27(32)33)24-10-36-39-13-25(30(37-28(24)39)43-20-4-5-41-15-20)16-2-3-18(35-9-16)11-38-12-21-8-19(38)14-42-21/h2-3,6-7,9-10,13,19-21,27H,4-5,8,11-12,14-15H2,1H3,(H,34,40)/t19-,20+,21-/m1/s1
InChIKeyOFCWFJKFHSHKEE-QHAWAJNXSA-N
XLogP4.04
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 167844891) is 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide is CNC(=O)c1cc(-c2cnn3cc(-c4ccc(CN5C[C@H]6C[C@@H]5CO6)nc4)c(O[C@H]4CCOC4)nc23)c(F)c(C(F)F)c1.
What is the InChIKey of 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is OFCWFJKFHSHKEE-QHAWAJNXSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-34-29(40)17-6-22(26(31)23(7-17)27(32)33)24-10-36-39-13-25(30(37-28(24)39)43-20-4-5-41-15-20)16-2-3-18(35-9-16)11-38-12-21-8-19(38)14-42-21/h2-3,6-7,9-10,13,19-21,27H,4-5,8,11-12,14-15H2,1H3,(H,34,40)/t19-,20+,21-/m1/s1.
What are the key properties of 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 594.59 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-fluoro-N-methyl-5-[6-[6-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-pyridinyl]-5-[(3S)-oxolan-3-yl]oxypyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 167844891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).